3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid;2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;deuterium monohydride;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate;hydrate;hydrochloride

C77H77Cl4F6N9O17 — CID 158839652

IUPAC3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid;2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;deuterium monohydride;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate;hydrate;hydrochloride
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(C(=O)O)cc12.COC(=O)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cccc(Cl)c1F.COC(=O)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)O.Cl.O.O=C(NCc1cccc(Cl)c1F)[C@@H]1C[C@@H](F)CN1.[H][2H]
InChIInChI=1S/C26H24ClF2N3O5.C25H22ClF2N3O5.C14H13NO5.C12H13ClF2N2O.ClH.H2O.H2/c1-14(33)19-12-31(21-7-6-15(8-18(19)21)26(36)37-2)13-23(34)32-11-17(28)9-22(32)25(35)30-10-16-4-3-5-20(27)24(16)29;1-13(32)18-11-30(20-6-5-14(25(35)36)7-17(18)20)12-22(33)31-10-16(27)8-21(31)24(34)29-9-15-3-2-4-19(26)23(15)28;1-8(16)11-6-15(7-13(17)18)12-4-3-9(5-10(11)12)14(19)20-2;13-9-3-1-2-7(11(9)15)5-17-12(18)10-4-8(14)6-16-10;;;/h3-8,12,17,22H,9-11,13H2,1-2H3,(H,30,35);2-7,11,16,21H,8-10,12H2,1H3,(H,29,34)(H,35,36);3-6H,7H2,1-2H3,(H,17,18);1-3,8,10,16H,4-6H2,(H,17,18);1H;1H2;1H/t17-,22+;16-,21+;;8-,10+;;;/m11.1.../s1/i;;;;;;1+1
InChIKeyBMLLTKQEQMSVFB-PWJYEBAQSA-N
MW1657.32 g/mol
LogP10.62
Rot. Bonds21

About 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid;2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;deuterium monohydride;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate;hydrate;hydrochloride

3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid;2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;deuterium monohydride;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate;hydrate;hydrochloride (PubChem CID 158839652) has the molecular formula C77H77Cl4F6N9O17 and a molecular weight of 1657.32 g/mol. Its IUPAC name is 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid;2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;deuterium monohydride;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate;hydrate;hydrochloride.

Molecular Properties

Compound Name3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid;2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;deuterium monohydride;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate;hydrate;hydrochloride
PubChem CID158839652
Molecular FormulaC77H77Cl4F6N9O17
Molecular Weight1657.32 g/mol
Exact Mass1654.42
IUPAC Name3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid;2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;deuterium monohydride;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate;hydrate;hydrochloride
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(C(=O)O)cc12.COC(=O)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cccc(Cl)c1F.COC(=O)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)O.Cl.O.O=C(NCc1cccc(Cl)c1F)[C@@H]1C[C@@H](F)CN1.[H][2H]
InChIInChI=1S/C26H24ClF2N3O5.C25H22ClF2N3O5.C14H13NO5.C12H13ClF2N2O.ClH.H2O.H2/c1-14(33)19-12-31(21-7-6-15(8-18(19)21)26(36)37-2)13-23(34)32-11-17(28)9-22(32)25(35)30-10-16-4-3-5-20(27)24(16)29;1-13(32)18-11-30(20-6-5-14(25(35)36)7-17(18)20)12-22(33)31-10-16(27)8-21(31)24(34)29-9-15-3-2-4-19(26)23(15)28;1-8(16)11-6-15(7-13(17)18)12-4-3-9(5-10(11)12)14(19)20-2;13-9-3-1-2-7(11(9)15)5-17-12(18)10-4-8(14)6-16-10;;;/h3-8,12,17,22H,9-11,13H2,1-2H3,(H,30,35);2-7,11,16,21H,8-10,12H2,1H3,(H,29,34)(H,35,36);3-6H,7H2,1-2H3,(H,17,18);1-3,8,10,16H,4-6H2,(H,17,18);1H;1H2;1H/t17-,22+;16-,21+;;8-,10+;;;/m11.1.../s1/i;;;;;;1+1
InChIKeyBMLLTKQEQMSVFB-PWJYEBAQSA-N
XLogP10.62
TPSA364.65 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001657.32
LogP ≤ 510.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid;2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;deuterium monohydride;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate;hydrate;hydrochloride with MolForge

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Related Compounds

3-acetyl-1-{2-[(1R,3S,5R)-3-(3-chloro-2-fluoro-benzylcarbamoyl)-2-aza-bicyclo[3.1.0]hex-2-yl]-2-oxo-ethyl}-1H-indole-5-carboxylic acid methyl ester
CID 68283533
3-[({(2S,4R)-1-[2-(3-acetyl-indol-1-yl)-acetyl]-4-fluoro-pyrrolidine-2-carbonyl}-amino)-methyl]-5-chloro-4-fluoro-benzoic acid methyl ester
CID 68284416
Methyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-5-carboxylate
CID 130300228
3-acetyl-1-[2-[(1R,3S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylic acid
CID 71042262
3-acetyl-1-(2-((2-((3-chloro-2-fluorobenzyl)amino)-2-oxoethyl)(isopropyl)amino)-2-oxoethyl)-1H-indole-5-carboxylic acid
CID 130299855
3-Acetyl-1-{2-[(1R,3S,5R)-3-(3-chloro-2-fluoro-benzylcarbamoyl)-2-aza-bicyclo[3.1.0]hex-2-yl]-2-oxo-ethyl}-1H-indole-5-carboxylic acid
CID 68283562
methyl 3-[[[(2S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]methyl]-5-chloro-4-fluorobenzoate
CID 71009590
3-Acetyl-1-[2-[3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylic acid
CID 77462482
3-acetyl-1-(2-((2S,4R)-2-((3-chloro-2-fluorobenzyl)carbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-indole-5-carboxylic acid
CID 118322399
methyl 3-acetyl-1-(2-((2S,4R)-2-((3-chloro-2-fluorobenzyl)carbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-indole-5-carboxylate
CID 118322404
methyl 3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate
CID 118332039
Methyl 3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate
CID 118341456

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid;2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;deuterium monohydride;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate;hydrate;hydrochloride?
The IUPAC name of 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid;2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;deuterium monohydride;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate;hydrate;hydrochloride (CID 158839652) is 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid;2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;deuterium monohydride;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate;hydrate;hydrochloride.
What is the SMILES notation for 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid;2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;deuterium monohydride;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate;hydrate;hydrochloride?
The canonical SMILES for 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid;2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;deuterium monohydride;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate;hydrate;hydrochloride is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(C(=O)O)cc12.COC(=O)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cccc(Cl)c1F.COC(=O)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)O.Cl.O.O=C(NCc1cccc(Cl)c1F)[C@@H]1C[C@@H](F)CN1.[H][2H].
What is the InChIKey of 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid;2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;deuterium monohydride;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate;hydrate;hydrochloride?
The InChIKey is BMLLTKQEQMSVFB-PWJYEBAQSA-N. The full InChI is InChI=1S/C26H24ClF2N3O5.C25H22ClF2N3O5.C14H13NO5.C12H13ClF2N2O.ClH.H2O.H2/c1-14(33)19-12-31(21-7-6-15(8-18(19)21)26(36)37-2)13-23(34)32-11-17(28)9-22(32)25(35)30-10-16-4-3-5-20(27)24(16)29;1-13(32)18-11-30(20-6-5-14(25(35)36)7-17(18)20)12-22(33)31-10-16(27)8-21(31)24(34)29-9-15-3-2-4-19(26)23(15)28;1-8(16)11-6-15(7-13(17)18)12-4-3-9(5-10(11)12)14(19)20-2;13-9-3-1-2-7(11(9)15)5-17-12(18)10-4-8(14)6-16-10;;;/h3-8,12,17,22H,9-11,13H2,1-2H3,(H,30,35);2-7,11,16,21H,8-10,12H2,1H3,(H,29,34)(H,35,36);3-6H,7H2,1-2H3,(H,17,18);1-3,8,10,16H,4-6H2,(H,17,18);1H;1H2;1H/t17-,22+;16-,21+;;8-,10+;;;/m11.1.../s1/i;;;;;;1+1.
What are the key properties of 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid;2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;deuterium monohydride;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate;hydrate;hydrochloride?
3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid;2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;deuterium monohydride;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate;hydrate;hydrochloride has a molecular weight of 1657.32 g/mol, XLogP of 10.62, 21 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid;2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;deuterium monohydride;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate;hydrate;hydrochloride is sourced from PubChem (CID 158839652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).