3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylic acid;2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;(1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylate;hydrochloride

C80H76Cl4F3N9O16 — CID 158466857

About 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylic acid;2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;(1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylate;hydrochloride

3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylic acid;2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;(1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylate;hydrochloride (PubChem CID 158466857) has the molecular formula C80H76Cl4F3N9O16 and a molecular weight of 1618.34 g/mol. Its IUPAC name is 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylic acid;2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;(1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylic acid;2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;(1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylate;hydrochloride
• PubChem CID: 158466857
• Molecular Formula: C80H76Cl4F3N9O16
• Molecular Weight: 1618.34 g/mol
• Exact Mass: 1615.41
• IUPAC Name: 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylic acid;2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;(1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylate;hydrochloride
• SMILES: CC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(C(=O)O)cc12.COC(=O)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)NCc1cccc(Cl)c1F.COC(=O)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)O.Cl.O=C(NCc1cccc(Cl)c1F)[C@@H]1C[C@H]2C[C@H]2N1
• InChI: InChI=1S/C27H25ClFN3O5.C26H23ClFN3O5.C14H13NO5.C13H14ClFN2O.ClH/c1-14(33)19-12-31(21-7-6-15(8-18(19)21)27(36)37-2)13-24(34)32-22-9-17(22)10-23(32)26(35)30-11-16-4-3-5-20(28)25(16)29;1-13(32)18-11-30(20-6-5-14(26(35)36)7-17(18)20)12-23(33)31-21-8-16(21)9-22(31)25(34)29-10-15-3-2-4-19(27)24(15)28;1-8(16)11-6-15(7-13(17)18)12-4-3-9(5-10(11)12)14(19)20-2;14-9-3-1-2-7(12(9)15)6-16-13(18)11-5-8-4-10(8)17-11;/h3-8,12,17,22-23H,9-11,13H2,1-2H3,(H,30,35);2-7,11,16,21-22H,8-10,12H2,1H3,(H,29,34)(H,35,36);3-6H,7H2,1-2H3,(H,17,18);1-3,8,10-11,17H,4-6H2,(H,16,18);1H/t17-,22-,23+;16-,21-,22+;;8-,10-,11+;/m11.1./s1
• InChIKey: DCDLUYXUQFKMLG-PLTFKBPXSA-N
• XLogP: 11.35
• TPSA: 333.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1618.34
LogP ≤ 5	11.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylic acid;2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;(1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylate;hydrochloride?

The IUPAC name of 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylic acid;2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;(1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylate;hydrochloride (CID 158466857) is 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylic acid;2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;(1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylate;hydrochloride.

What is the SMILES notation for 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylic acid;2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;(1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylate;hydrochloride?

The canonical SMILES for 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylic acid;2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;(1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylate;hydrochloride is CC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(C(=O)O)cc12.COC(=O)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)NCc1cccc(Cl)c1F.COC(=O)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)O.Cl.O=C(NCc1cccc(Cl)c1F)[C@@H]1C[C@H]2C[C@H]2N1.

What is the InChIKey of 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylic acid;2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;(1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylate;hydrochloride?

The InChIKey is DCDLUYXUQFKMLG-PLTFKBPXSA-N. The full InChI is InChI=1S/C27H25ClFN3O5.C26H23ClFN3O5.C14H13NO5.C13H14ClFN2O.ClH/c1-14(33)19-12-31(21-7-6-15(8-18(19)21)27(36)37-2)13-24(34)32-22-9-17(22)10-23(32)26(35)30-11-16-4-3-5-20(28)25(16)29;1-13(32)18-11-30(20-6-5-14(26(35)36)7-17(18)20)12-23(33)31-21-8-16(21)9-22(31)25(34)29-10-15-3-2-4-19(27)24(15)28;1-8(16)11-6-15(7-13(17)18)12-4-3-9(5-10(11)12)14(19)20-2;14-9-3-1-2-7(12(9)15)6-16-13(18)11-5-8-4-10(8)17-11;/h3-8,12,17,22-23H,9-11,13H2,1-2H3,(H,30,35);2-7,11,16,21-22H,8-10,12H2,1H3,(H,29,34)(H,35,36);3-6H,7H2,1-2H3,(H,17,18);1-3,8,10-11,17H,4-6H2,(H,16,18);1H/t17-,22-,23+;16-,21-,22+;;8-,10-,11+;/m11.1./s1.

What are the key properties of 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylic acid;2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;(1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylate;hydrochloride?

3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylic acid;2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;(1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylate;hydrochloride has a molecular weight of 1618.34 g/mol, XLogP of 11.35, 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-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylic acid;2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;(1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylate;hydrochloride is sourced from PubChem (CID 158466857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).