2-[4-[[5-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(2-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(4-ethoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(2-ethylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid

C173H162BrF3N10O18 — CID 158122260

About 2-[4-[[5-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(2-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(4-ethoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(2-ethylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[5-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(2-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(4-ethoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(2-ethylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 158122260) has the molecular formula C173H162BrF3N10O18 and a molecular weight of 2806.15 g/mol. Its IUPAC name is 2-[4-[[5-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(2-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(4-ethoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(2-ethylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(2-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(4-ethoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(2-ethylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 158122260
• Molecular Formula: C173H162BrF3N10O18
• Molecular Weight: 2806.15 g/mol
• Exact Mass: 2803.12
• IUPAC Name: 2-[4-[[5-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(2-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(4-ethoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(2-ethylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
• SMILES: CCOc1ccc([C@H](C)NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)cc1.CCc1ccccc1[C@H](C)NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccccc3Br)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccccc3OC(C)C)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccccc3OC(F)(F)F)cc12
• InChI: InChI=1S/C36H36N2O4.C35H34N2O4.C35H34N2O3.C34H29F3N2O4.C33H29BrN2O3/c1-22(2)42-34-13-9-8-10-29(34)24(4)37-35(39)28-18-19-33-32(20-28)23(3)25(5)38(33)21-26-14-16-27(17-15-26)30-11-6-7-12-31(30)36(40)41;1-5-41-29-17-14-26(15-18-29)23(3)36-34(38)28-16-19-33-32(20-28)22(2)24(4)37(33)21-25-10-12-27(13-11-25)30-8-6-7-9-31(30)35(39)40;1-5-26-10-6-7-11-29(26)23(3)36-34(38)28-18-19-33-32(20-28)22(2)24(4)37(33)21-25-14-16-27(17-15-25)30-12-8-9-13-31(30)35(39)40;1-20-22(3)39(19-23-12-14-24(15-13-23)27-9-4-5-10-28(27)33(41)42)30-17-16-25(18-29(20)30)32(40)38-21(2)26-8-6-7-11-31(26)43-34(35,36)37;1-20-22(3)36(19-23-12-14-24(15-13-23)27-9-4-5-10-28(27)33(38)39)31-17-16-25(18-29(20)31)32(37)35-21(2)26-8-6-7-11-30(26)34/h6-20,22,24H,21H2,1-5H3,(H,37,39)(H,40,41);6-20,23H,5,21H2,1-4H3,(H,36,38)(H,39,40);6-20,23H,5,21H2,1-4H3,(H,36,38)(H,39,40);4-18,21H,19H2,1-3H3,(H,38,40)(H,41,42);4-18,21H,19H2,1-3H3,(H,35,37)(H,38,39)/t24-;2*23-;2*21-/m00000/s1
• InChIKey: FRTATOOBAYAFGH-IYSYWVLGSA-N
• XLogP: 39.22
• TPSA: 384.34 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 41
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2806.15
LogP ≤ 5	39.22
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

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-(2-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(2-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(4-ethoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(2-ethylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[5-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(2-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(4-ethoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(2-ethylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (CID 158122260) is 2-[4-[[5-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(2-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(4-ethoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(2-ethylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[5-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(2-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(4-ethoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(2-ethylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[5-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(2-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(4-ethoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(2-ethylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is CCOc1ccc([C@H](C)NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)cc1.CCc1ccccc1[C@H](C)NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccccc3Br)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccccc3OC(C)C)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccccc3OC(F)(F)F)cc12.

What is the InChIKey of 2-[4-[[5-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(2-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(4-ethoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(2-ethylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is FRTATOOBAYAFGH-IYSYWVLGSA-N. The full InChI is InChI=1S/C36H36N2O4.C35H34N2O4.C35H34N2O3.C34H29F3N2O4.C33H29BrN2O3/c1-22(2)42-34-13-9-8-10-29(34)24(4)37-35(39)28-18-19-33-32(20-28)23(3)25(5)38(33)21-26-14-16-27(17-15-26)30-11-6-7-12-31(30)36(40)41;1-5-41-29-17-14-26(15-18-29)23(3)36-34(38)28-16-19-33-32(20-28)22(2)24(4)37(33)21-25-10-12-27(13-11-25)30-8-6-7-9-31(30)35(39)40;1-5-26-10-6-7-11-29(26)23(3)36-34(38)28-18-19-33-32(20-28)22(2)24(4)37(33)21-25-14-16-27(17-15-25)30-12-8-9-13-31(30)35(39)40;1-20-22(3)39(19-23-12-14-24(15-13-23)27-9-4-5-10-28(27)33(41)42)30-17-16-25(18-29(20)30)32(40)38-21(2)26-8-6-7-11-31(26)43-34(35,36)37;1-20-22(3)36(19-23-12-14-24(15-13-23)27-9-4-5-10-28(27)33(38)39)31-17-16-25(18-29(20)31)32(37)35-21(2)26-8-6-7-11-30(26)34/h6-20,22,24H,21H2,1-5H3,(H,37,39)(H,40,41);6-20,23H,5,21H2,1-4H3,(H,36,38)(H,39,40);6-20,23H,5,21H2,1-4H3,(H,36,38)(H,39,40);4-18,21H,19H2,1-3H3,(H,38,40)(H,41,42);4-18,21H,19H2,1-3H3,(H,35,37)(H,38,39)/t24-;2*23-;2*21-/m00000/s1.

What are the key properties of 2-[4-[[5-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(2-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(4-ethoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(2-ethylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?

2-[4-[[5-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(2-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(4-ethoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(2-ethylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 2806.15 g/mol, XLogP of 39.22, 41 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(2-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(4-ethoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(2-ethylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 158122260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).