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[ CAS No. 23077-43-2 ] {[proInfo.proName]}

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Chemical Structure| 23077-43-2
Chemical Structure| 23077-43-2
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Product Details of [ 23077-43-2 ]

CAS No. :23077-43-2 MDL No. :MFCD00047171
Formula : C9H6FNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :SDZBAXLIHRBNOV-UHFFFAOYSA-N
M.W : 179.15 Pubchem ID :17750930
Synonyms :

Calculated chemistry of [ 23077-43-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.22
TPSA : 53.09 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.11
Log Po/w (XLOGP3) : 2.09
Log Po/w (WLOGP) : 2.43
Log Po/w (MLOGP) : 1.5
Log Po/w (SILICOS-IT) : 2.29
Consensus Log Po/w : 1.88

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.71
Solubility : 0.346 mg/ml ; 0.00193 mol/l
Class : Soluble
Log S (Ali) : -2.83
Solubility : 0.262 mg/ml ; 0.00146 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.94
Solubility : 0.208 mg/ml ; 0.00116 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.41

Safety of [ 23077-43-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 23077-43-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 23077-43-2 ]

[ 23077-43-2 ] Synthesis Path-Downstream   1~16

  • 2
  • [ 23077-43-2 ]
  • [ 530-62-1 ]
  • (5-fluoro-1<i>H</i>-indol-3-yl)-imidazol-1-yl-methanone [ No CAS ]
  • 3
  • [ 399-52-0 ]
  • [ 407-25-0 ]
  • [ 23077-43-2 ]
YieldReaction ConditionsOperation in experiment
75% Reference Example 27; 5-Fluoro-4-(4,4,5,5-tetramethyl-[l,3,2]dioxaborolan-2-yI)-lJ?-indole; A solution of 5-fluoroindole (5 g, 37.0 mmol) in DMF (40 mL) was treated at 0 0C with trifluoroacetic anhydride (6.1 mL, 42.6 mmol). After 30 min, the reaction was poured into water and the resulting precipitate collected by filtration, washed with water, then dried in vacuo. The solid was then dissolved in 10% aqueous NaOH (200 mL) and heated at reflux for 1 h. The reaction mixtur was then cooled, washed with dichloromethane and acidified with aqueous HCl. The resulting white precipitate was collected by filtration, washed with water, taken up in dichloromethane, washed with water, dried (MgSO4) and evaporated in vacuo. The resulting material (5 g, 75%) was dissolved in methanol (80 mL) and treated with concentrated sulphuric acid (2 mL) <n="75"/>then heated at reflux overnight. The reaction was cooled and the resulting precipitate collected, washed with water and evaporated in vacuo to give 5-fluoro-lH-indole-3- carboxylic acid methyl ester as a peach-coloured solid (4.5 g, 83 %).
68% In N,N-dimethyl-formamide; at 0 - 20℃;Inert atmosphere; [00194] This compound was prepared according to the procedure described in the Journal of Medicinal Chemistry 2014, 57(17), 7293 - 7316. Trifluoroacetic anhydride (38 mL, 56.0 g, 0.27 mol) was added dropwise to a solution of 5-fluoro-lH-indole (30.0 g, 0.22 mol) in DMF (300 mL) over 0.5 h at 0C. The reaction mixture was allowed to warm to room temperature and stirred overnight. The mixture was quenched with water (1 L), after which solids began to form, the mixture was stirred for 0.5 h, then filtered. The solid was collected, washed with water (200 mL><3), then added to aqueous sodium hydroxide (20%, 150 mL, 0.75 mol) and heated under reflux for 8 h. The reaction mixture was cooled and acidified with aqueous 3N HC1 to pH of 3 whereupon a precipitate was produced. The solid was collected by filtration, washed with water (200 mLx3), dried to afford compound 2 (27.1 g, 68% yield) as off-white solid
  • 4
  • [ 67-56-1 ]
  • [ 23077-43-2 ]
  • [ 310886-79-4 ]
YieldReaction ConditionsOperation in experiment
83% sulfuric acid;Heating / reflux; Reference Example 27; 5-Fluoro-4-(4,4,5,5-tetramethyl-[l,3,2]dioxaborolan-2-yI)-lJ?-indole; A solution of 5-fluoroindole (5 g, 37.0 mmol) in DMF (40 mL) was treated at 0 0C with trifluoroacetic anhydride (6.1 mL, 42.6 mmol). After 30 min, the reaction was poured into water and the resulting precipitate collected by filtration, washed with water, then dried in vacuo. The solid was then dissolved in 10% aqueous NaOH (200 mL) and heated at reflux for 1 h. The reaction mixtur was then cooled, washed with dichloromethane and acidified with aqueous HCl. The resulting white precipitate was collected by filtration, washed with water, taken up in dichloromethane, washed with water, dried (MgSO4) and evaporated in vacuo. The resulting material (5 g, 75%) was dissolved in methanol (80 mL) and treated with concentrated sulphuric acid (2 mL) <n="75"/>then heated at reflux overnight. The reaction was cooled and the resulting precipitate collected, washed with water and evaporated in vacuo to give 5-fluoro-lH-indole-3- carboxylic acid methyl ester as a peach-coloured solid (4.5 g, 83 %).
  • 5
  • [ 23077-43-2 ]
  • 5-Fluoro-1H-indole-3-carboxylic acid (1R,7aS)-1-(hexahydro-pyrrolizin-1-yl)methyl ester [ No CAS ]
  • 6
  • [ 399-52-0 ]
  • [ 124-38-9 ]
  • [ 23077-43-2 ]
YieldReaction ConditionsOperation in experiment
94% With lithium tert-butoxide; In N,N-dimethyl-formamide; at 100℃; under 760.051 Torr; for 24h; General procedure: In a dried two-necked test tube was charged with LiOtBu (160 mg, 2.00 mmol) and indole 1a (23.4 mg, 0.4 mmol). The reaction vessel was evacuated under high vacuum and the atmosphere was replace with a balloon of CO2. Then DMF (2 mL) was added and the mixture was stirred for 24 h at 100C. Then the result mixture was cooled and carefully quenched with a solution of HCl (2 N) and extracted with EtOAc (5x). The combined organic layers were washed with water (2x), brine (1x) and dry over MgSO4. The dried organics were concentrated under reduce pressure and the residue was purified by preparative TLC (hexane:acetone = 1:1) to afford the desired product 2a (153.0 mg, 95%) as a white solid.
  • 8
  • [ 1019117-66-8 ]
  • [ 23077-43-2 ]
  • [ 1419517-29-5 ]
YieldReaction ConditionsOperation in experiment
50% With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; at 20℃; To a stirred solution of indolic amine (gb) (72 mg, 0.3 mmol) and <strong>[23077-43-2]5-fluoro-1H-indole-3-carboxylic acid</strong> (2f) (59 mg, 0.33 mmol) in 5 mL of dry CH2Cl2, 1-ethyl-3-(3-dimethylaminopropyl)carbodiimide (EDCI, 5 mg, 0.33 mmol) was added at room temperature. The resulting mixture was stirred overnight. Then CH2Cl2 was evaporated then EtOAc (20 mL) and a 1M aqueous solution of hydrochloric acid (20 mL) were added. After extraction, organic phase was washed with an aqueous solution of hydrochloric acid, a 5% aqueous solution of Na2CO3, brine, dried over anhydrous MgSO4, filtered, and concentrated under vacuum. Purification of the crude product by column chromatography using EtOAc-pentane (from 1/9 to 8/2) yielded the pure bis-indole 5 (60 mg, 0.226 mmol) as a beige foam. Yield: 50%. IR (neat): 3455, 3240, 2975, 2870, 1740, 1595, 1530, 1460, 1425, 1205, 1170, 1080, 1005, 930, 850, 760 cm-1. 1H NMR (300 MHz, CD3OD-DMSO-d6): delta = 1.60 (d, J= 6.8 Hz, 3H), 5.49 (q, J= 6.8 Hz, 1H), 6.99 (dt, J = 2.6 and 9.0 Hz, 1H), 7.09 (dd, J = 1.9 and 8.7 Hz, 1H), 7.19-7.23 (m, 2H), 7.44 (dd, J = 4.4 and 9.0 Hz, 1H), 7.65 (dd, J= 2.6 and 9.6 Hz, 1H), 7.74 (d, J = 7.7 Hz, 3H), 8.18 (s, 1H) ppm. 13C NMR (75.5 MHz, CD3OD-DMSO-d6): delta = 21.3, 4.3, 106.9 (d, J = 25.1 Hz), 111.9 (d, J = 26.6 Hz), 112.3, 112.8, 114.0 (d, J = 9.8 Hz), 121.2, 121.4, 121.5, 124.6, 126.2, 127.5, 134.7, 134.9, 135.1, 160.0 (d, J= 235.1 Hz), 168.8, 175.5 ppm. LRMS (ESI): m/z = 422 and 424 [(M+Na)+].
50% With N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; In dichloromethane; at 20℃; To a stirred solution of indolic amine (gb) (72 mg, 0.3 mmol) and 5-fluoro-lH-indole-3- carboxylic acid (2f) (59 mg, 0.33 mmol) in 5 mL of dry CH2CI2, l-ethyl-3-(3- dimethylaminopropyl)carbodiimide (EDCI, 5 mg, 0.33 mmol) was added at room temperature. The resulting mixture was stirred overnight. Then CH2CI2 was evaporated then EtOAc (20 mL) and a 1M aqueous solution of hydrochloric acid (20 mL) were added. After extraction, organic phase was washed with an aqueous solution of hydrochloric acid, a 5% aqueous solution of Na2C03, brine, dried over anhydrous MgSC>4, filtered, and concentrated under vacuum. Purification of the crude product by column chromatography using EtOAc-pentane (from 1/9 to 8/2) yielded the pure bis-indole 5 (60 mg, 0.226 mmol) as a beige foam. Yield: 50%.IR (neat): 3455, 3240, 2975, 2870, 1740, 1595, 1530, 1460, 1425, 1205, 1170, 1080, 1005, 930, 850, 760 cm"1. 1H NMR (300 MHz, CD3OD-DMSO-d6): delta = 1.60 (d, J= 6.8 Hz, 3H), 5.49 (q, J = 6.8 Hz, 1H), 6.99 (dt, J= 2.6 and 9.0 Hz, 1H), 7.09 (dd, J = 1.9 and 8.7 Hz, 1H), 7.19-7.23 (m, 2H), 7.44 (dd, J= 4.4 and 9.0 Hz, 1H), 7.65 (dd, J= 2.6 and 9.6 Hz, 1H), 7.74 (d, J= 7.7 Hz, 3H), 8.18 (s, 1H) ppm. 13C NMR (75.5 MHz, CD3OD-DMSO-d6): delta = 21.3, 4.3, 106.9 (d, J = 25.1 Hz), 1 11.9 (d, J = 26.6 Hz), 112.3, 112.8, 114.0 (d, J = 9.8 Hz), 121.2, 121.4, 121.5, 124.6, 126.2, 127.5, 134.7, 134.9, 135.1, 160.0 (d, J = 235.1 Hz), 168.8, 175.5 ppm. LRMS (ESI): m/z = 422 and 424 [(M+Na)+].
  • 9
  • [ 1260793-83-6 ]
  • [ 23077-43-2 ]
YieldReaction ConditionsOperation in experiment
84% 1-(5-Fluoro-1H-indol-3-yl)-2,2,2-trifluoroethanone (hf) (693 mg, 3.0 mmol) was suspended in 10 mL of a 4M aqueous solution of sodium hydroxide. The resulting mixture was stirred at reflux during 1 hour. The solution was extracted with diethyl ether (2x25 mL) and then aqueous the phase was acidified with an aqueous solution of 5M HCl to pH 1. The precipitate was filtered off, washed with water and dried in the presence of P2O5 under reduced pressure. Pure 5-fluoroindolic acid (2e) (451 mg, 2.52 mmol) was obtained as a beige solid. Yield: 84%. 1H NMR (300 MHz, CD3OD): delta = 6.96 (td, J = 2.6 and 9.3 Hz, 1H), 7.40 (dd, J = 4.4 and 8.9 Hz, 1H), 7.71 (dd, J = 2.6 and 9.9 Hz, 1H), 7.98 (s, 1H), 11.41 (br s, 1H, NH) ppm. 13C NMR (75.5 MHz, CD3OD): delta = 106.9 (d, J = 25.1Hz, (CH)), 111.9 (d, J = 26.6 Hz, CH)), 114.0 (d, J = 9.8 Hz, (CH), 126.2 (C), 134.7 (C), 134.9 (CH), 160.0 (d, J = 235.1Hz, C), 168.8 (C), 175.5 (CO) ppm.
84% Its synthesis from 1-(5-fluoro-1H-indol-3-yl)-2,2,2-trifluoroethanone (hf) was described in the following patent: T. C. Hancox et al., PCT Int. AppL, 2009053715, 30 Apr 2009. l-(5-Fluoro-lH-indol-3-yl)-2,2,2-trifluoroethanone (hf) (693 mg, 3.0 mmol) was suspended in 10 mL of a 4M aqueous solution of sodium hydroxide. The resulting mixture was stirred at reflux during 1 hour. The solution was extracted with diethyl ether (2x25 mL) and then aqueous the phase was acidified with an aqueous solution of 5M HCl to pH 1. The precipitate was filtered off, washed with water and dried in the presence of P2O5 under reduced pressure. Pure 5- fluoroindolic acid (2e) (451 mg, 2.52 mmol) was obtained as a beige solid. Yield: 84%.1H NMR (300 MHz, CD3OD): delta = 6.96 (td, J= 2.6 and 9.3 Hz, 1H), 7.40 (dd, J= 4.4 and 8.9 Hz, 1H), 7.71 (dd, J = 2.6 and 9.9 Hz, 1H), 7.98 (s, 1H), 11.41 (br s, 1H, NH) ppm. 13C NMR (75.5 MHz, CD3OD): delta = 106.9 (d, J = 25.1 Hz, (CH)), 111.9 (d, J = 26.6 Hz, CH)), 114.0 (d, J = 9.8 Hz, (CH), 126.2 (C), 134.7 (C), 134.9 (CH), 160.0 (d, J = 235.1 Hz, C), 168.8 (C), 175.5 (CO) ppm.
785 mg With sodium hydroxide; In water; for 1.5h;Reflux; 2,2,2 trifluoro-1-[5-fluoro-l- (pyrimidin-2-yl)-1H-indol-3-yl] ethan-1-one(1.6 g)Was added 5 N sodium hydroxide aqueous solution (20 mL)And the mixture was stirred under heating reflux for 1.5 hours.After cooling the reaction solution to room temperature, water and ethyl acetate were added,And extracted with ethyl acetate. The obtained aqueous layer was made acidic with concentrated hydrochloric acid,The mixture was extracted with ethyl acetate and washed with saturated brine. The organic layer was dried over sodium sulfate and the solvent was distilled off under reduced pressure to give 5-fluoro-lH-indole-3-carboxylic acid785 mg (yield 88%) was obtained.
  • 10
  • [ 2338-71-8 ]
  • [ 23077-43-2 ]
  • 11
  • 5-fluoro-1H-indole-3-carbonitrile [ No CAS ]
  • [ 23077-43-2 ]
  • 12
  • [ 1110273-51-2 ]
  • [ 23077-43-2 ]
  • 13
  • [ 23077-43-2 ]
  • [ 74-88-4 ]
  • [ 310886-98-7 ]
YieldReaction ConditionsOperation in experiment
97% With sodium hydride; General procedure: To a suspension of NaH (1 .1 - 2.0 eq.) in DMF or THF (0.35 - 0.44 M) at 0C was added a solution of the indole (1 .0 eq.) in DMF or THF followed by the halo-alkane (1 .3-20 eq.). The reaction mixture was stirred for several minutes at 0C before warming to room temperature (or heating to 50C or reflux, to facilitate the reaction if required). Upon completion the reaction was quenched by addition of NH4CI and the product extracted into EtOAc (3x) or partitioned between EtOAc and HCI (1 M), shaken, separated and extracted with EtOAc (2x), then washed with NH4CI. The combined extracts were washed with brine, dried over MgSO4 and concentrated in vacuo.
  • 14
  • [ 23077-43-2 ]
  • [ 1404532-48-4 ]
  • 15
  • [ 23077-43-2 ]
  • [ 1404533-10-3 ]
  • 16
  • [ 23077-43-2 ]
  • C30H33FN6O3*ClH [ No CAS ]
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