2-[4-[[5-[[(1S)-1-[1-(benzylcarbamoyl)piperidin-4-yl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

C190H192N14O22 — CID 158147095

About 2-[4-[[5-[[(1S)-1-[1-(benzylcarbamoyl)piperidin-4-yl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[5-[[(1S)-1-[1-(benzylcarbamoyl)piperidin-4-yl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 158147095) has the molecular formula C190H192N14O22 and a molecular weight of 3023.70 g/mol. Its IUPAC name is 2-[4-[[5-[[(1S)-1-[1-(benzylcarbamoyl)piperidin-4-yl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-[[(1S)-1-[1-(benzylcarbamoyl)piperidin-4-yl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 158147095
• Molecular Formula: C190H192N14O22
• Molecular Weight: 3023.70 g/mol
• Exact Mass: 3021.43
• IUPAC Name: 2-[4-[[5-[[(1S)-1-[1-(benzylcarbamoyl)piperidin-4-yl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
• SMILES: Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)C3CCN(C(=O)NCc4ccccc4)CC3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)C3CCN(C(=O)OCc4ccccc4)CC3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(OC(C)(C)C)cc3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(OC(C)C)cc3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@H]3CCN(C(=O)OCc4ccccc4)C3)cc12
• InChI: InChI=1S/C40H42N4O4.C40H41N3O5.C37H35N3O5.C37H38N2O4.C36H36N2O4/c1-26-28(3)44(25-30-13-15-32(16-14-30)34-11-7-8-12-35(34)39(46)47)37-18-17-33(23-36(26)37)38(45)42-27(2)31-19-21-43(22-20-31)40(48)41-24-29-9-5-4-6-10-29;1-26-28(3)43(24-29-13-15-32(16-14-29)34-11-7-8-12-35(34)39(45)46)37-18-17-33(23-36(26)37)38(44)41-27(2)31-19-21-42(22-20-31)40(47)48-25-30-9-5-4-6-10-30;1-24-25(2)40(21-26-12-14-28(15-13-26)31-10-6-7-11-32(31)36(42)43)34-17-16-29(20-33(24)34)35(41)38-30-18-19-39(22-30)37(44)45-23-27-8-4-3-5-9-27;1-23-25(3)39(22-26-11-13-28(14-12-26)31-9-7-8-10-32(31)36(41)42)34-20-17-29(21-33(23)34)35(40)38-24(2)27-15-18-30(19-16-27)43-37(4,5)6;1-22(2)42-30-17-14-27(15-18-30)24(4)37-35(39)29-16-19-34-33(20-29)23(3)25(5)38(34)21-26-10-12-28(13-11-26)31-8-6-7-9-32(31)36(40)41/h4-18,23,27,31H,19-22,24-25H2,1-3H3,(H,41,48)(H,42,45)(H,46,47);4-18,23,27,31H,19-22,24-25H2,1-3H3,(H,41,44)(H,45,46);3-17,20,30H,18-19,21-23H2,1-2H3,(H,38,41)(H,42,43);7-21,24H,22H2,1-6H3,(H,38,40)(H,41,42);6-20,22,24H,21H2,1-5H3,(H,37,39)(H,40,41)/t2*27-;30-;2*24-/m00000/s1
• InChIKey: FUQNDSCDJNJTFH-LREDAHDWSA-N
• XLogP: 38.35
• TPSA: 466.53 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 43
• Heavy Atoms: 226
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3023.70
LogP ≤ 5	38.35
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[[(1S)-1-[1-(benzylcarbamoyl)piperidin-4-yl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[5-[[(1S)-1-[1-(benzylcarbamoyl)piperidin-4-yl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 158147095) is 2-[4-[[5-[[(1S)-1-[1-(benzylcarbamoyl)piperidin-4-yl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[5-[[(1S)-1-[1-(benzylcarbamoyl)piperidin-4-yl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[5-[[(1S)-1-[1-(benzylcarbamoyl)piperidin-4-yl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)C3CCN(C(=O)NCc4ccccc4)CC3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)C3CCN(C(=O)OCc4ccccc4)CC3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(OC(C)(C)C)cc3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(OC(C)C)cc3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@H]3CCN(C(=O)OCc4ccccc4)C3)cc12.

What is the InChIKey of 2-[4-[[5-[[(1S)-1-[1-(benzylcarbamoyl)piperidin-4-yl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is FUQNDSCDJNJTFH-LREDAHDWSA-N. The full InChI is InChI=1S/C40H42N4O4.C40H41N3O5.C37H35N3O5.C37H38N2O4.C36H36N2O4/c1-26-28(3)44(25-30-13-15-32(16-14-30)34-11-7-8-12-35(34)39(46)47)37-18-17-33(23-36(26)37)38(45)42-27(2)31-19-21-43(22-20-31)40(48)41-24-29-9-5-4-6-10-29;1-26-28(3)43(24-29-13-15-32(16-14-29)34-11-7-8-12-35(34)39(45)46)37-18-17-33(23-36(26)37)38(44)41-27(2)31-19-21-42(22-20-31)40(47)48-25-30-9-5-4-6-10-30;1-24-25(2)40(21-26-12-14-28(15-13-26)31-10-6-7-11-32(31)36(42)43)34-17-16-29(20-33(24)34)35(41)38-30-18-19-39(22-30)37(44)45-23-27-8-4-3-5-9-27;1-23-25(3)39(22-26-11-13-28(14-12-26)31-9-7-8-10-32(31)36(41)42)34-20-17-29(21-33(23)34)35(40)38-24(2)27-15-18-30(19-16-27)43-37(4,5)6;1-22(2)42-30-17-14-27(15-18-30)24(4)37-35(39)29-16-19-34-33(20-29)23(3)25(5)38(34)21-26-10-12-28(13-11-26)31-8-6-7-9-32(31)36(40)41/h4-18,23,27,31H,19-22,24-25H2,1-3H3,(H,41,48)(H,42,45)(H,46,47);4-18,23,27,31H,19-22,24-25H2,1-3H3,(H,41,44)(H,45,46);3-17,20,30H,18-19,21-23H2,1-2H3,(H,38,41)(H,42,43);7-21,24H,22H2,1-6H3,(H,38,40)(H,41,42);6-20,22,24H,21H2,1-5H3,(H,37,39)(H,40,41)/t2*27-;30-;2*24-/m00000/s1.

What are the key properties of 2-[4-[[5-[[(1S)-1-[1-(benzylcarbamoyl)piperidin-4-yl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?

2-[4-[[5-[[(1S)-1-[1-(benzylcarbamoyl)piperidin-4-yl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 3023.70 g/mol, XLogP of 38.35, 43 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-[[(1S)-1-[1-(benzylcarbamoyl)piperidin-4-yl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 158147095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).