2-[4-[[5-[[(1S)-1-(3-chloro-4-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1R)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)propyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

C209H201ClN12O20 — CID 158745285

About 2-[4-[[5-[[(1S)-1-(3-chloro-4-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1R)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)propyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[5-[[(1S)-1-(3-chloro-4-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1R)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)propyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 158745285) has the molecular formula C209H201ClN12O20 and a molecular weight of 3236.42 g/mol. Its IUPAC name is 2-[4-[[5-[[(1S)-1-(3-chloro-4-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1R)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)propyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-[[(1S)-1-(3-chloro-4-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1R)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)propyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 158745285
• Molecular Formula: C209H201ClN12O20
• Molecular Weight: 3236.42 g/mol
• Exact Mass: 3233.48
• IUPAC Name: 2-[4-[[5-[[(1S)-1-(3-chloro-4-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1R)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)propyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
• SMILES: CC[C@@H](NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccccc1-c1ccc(C(=O)O)cc1)c1ccccc1.CC[C@H](NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1cccc(C(C)C)c1.CC[C@H](NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccccc1-c1ccc(C(=O)O)cc1)c1ccccc1.CC[C@H](NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccccc1-c1cccc(C(=O)O)c1)c1ccccc1.COc1ccc([C@H](C)NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)cc1Cl.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(OC(C)C)c3)cc12
• InChI: InChI=1S/C37H38N2O3.C36H36N2O4.C34H31ClN2O4.3C34H32N2O3/c1-6-34(29-11-9-10-28(20-29)23(2)3)38-36(40)30-18-19-35-33(21-30)24(4)25(5)39(35)22-26-14-16-27(17-15-26)31-12-7-8-13-32(31)37(41)42;1-22(2)42-30-10-8-9-28(19-30)24(4)37-35(39)29-17-18-34-33(20-29)23(3)25(5)38(34)21-26-13-15-27(16-14-26)31-11-6-7-12-32(31)36(40)41;1-20-22(3)37(19-23-9-11-24(12-10-23)27-7-5-6-8-28(27)34(39)40)31-15-13-26(17-29(20)31)33(38)36-21(2)25-14-16-32(41-4)30(35)18-25;1-4-31(24-11-6-5-7-12-24)35-33(37)26-17-18-32-30(20-26)22(2)23(3)36(32)21-28-13-8-9-16-29(28)25-14-10-15-27(19-25)34(38)39;2*1-4-31(25-10-6-5-7-11-25)35-33(37)27-18-19-32-30(20-27)22(2)23(3)36(32)21-28-12-8-9-13-29(28)24-14-16-26(17-15-24)34(38)39/h7-21,23,34H,6,22H2,1-5H3,(H,38,40)(H,41,42);6-20,22,24H,21H2,1-5H3,(H,37,39)(H,40,41);5-18,21H,19H2,1-4H3,(H,36,38)(H,39,40);3*5-20,31H,4,21H2,1-3H3,(H,35,37)(H,38,39)/t34-;24-;21-;3*31-/m000010/s1
• InChIKey: IMURQUWBRNSMAB-FXBUDQMBSA-N
• XLogP: 47.11
• TPSA: 446.44 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 50
• Heavy Atoms: 242
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3236.42
LogP ≤ 5	47.11
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

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-(3-chloro-4-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1R)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)propyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[5-[[(1S)-1-(3-chloro-4-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1R)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)propyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 158745285) is 2-[4-[[5-[[(1S)-1-(3-chloro-4-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1R)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)propyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[5-[[(1S)-1-(3-chloro-4-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1R)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)propyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[5-[[(1S)-1-(3-chloro-4-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1R)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)propyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is CC[C@@H](NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccccc1-c1ccc(C(=O)O)cc1)c1ccccc1.CC[C@H](NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1cccc(C(C)C)c1.CC[C@H](NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccccc1-c1ccc(C(=O)O)cc1)c1ccccc1.CC[C@H](NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccccc1-c1cccc(C(=O)O)c1)c1ccccc1.COc1ccc([C@H](C)NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)cc1Cl.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(OC(C)C)c3)cc12.

What is the InChIKey of 2-[4-[[5-[[(1S)-1-(3-chloro-4-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1R)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)propyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is IMURQUWBRNSMAB-FXBUDQMBSA-N. The full InChI is InChI=1S/C37H38N2O3.C36H36N2O4.C34H31ClN2O4.3C34H32N2O3/c1-6-34(29-11-9-10-28(20-29)23(2)3)38-36(40)30-18-19-35-33(21-30)24(4)25(5)39(35)22-26-14-16-27(17-15-26)31-12-7-8-13-32(31)37(41)42;1-22(2)42-30-10-8-9-28(19-30)24(4)37-35(39)29-17-18-34-33(20-29)23(3)25(5)38(34)21-26-13-15-27(16-14-26)31-11-6-7-12-32(31)36(40)41;1-20-22(3)37(19-23-9-11-24(12-10-23)27-7-5-6-8-28(27)34(39)40)31-15-13-26(17-29(20)31)33(38)36-21(2)25-14-16-32(41-4)30(35)18-25;1-4-31(24-11-6-5-7-12-24)35-33(37)26-17-18-32-30(20-26)22(2)23(3)36(32)21-28-13-8-9-16-29(28)25-14-10-15-27(19-25)34(38)39;2*1-4-31(25-10-6-5-7-11-25)35-33(37)27-18-19-32-30(20-27)22(2)23(3)36(32)21-28-12-8-9-13-29(28)24-14-16-26(17-15-24)34(38)39/h7-21,23,34H,6,22H2,1-5H3,(H,38,40)(H,41,42);6-20,22,24H,21H2,1-5H3,(H,37,39)(H,40,41);5-18,21H,19H2,1-4H3,(H,36,38)(H,39,40);3*5-20,31H,4,21H2,1-3H3,(H,35,37)(H,38,39)/t34-;24-;21-;3*31-/m000010/s1.

What are the key properties of 2-[4-[[5-[[(1S)-1-(3-chloro-4-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1R)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)propyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?

2-[4-[[5-[[(1S)-1-(3-chloro-4-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1R)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)propyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 3236.42 g/mol, XLogP of 47.11, 50 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-[[(1S)-1-(3-chloro-4-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1R)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)propyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 158745285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).