2-[4-[[5-[[(1S)-1-(3,4-dichlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(3,5-dichlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(3,5-difluoro-4-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(6-methyl-3-pyridinyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

C166H146Cl4F2N12O16 — CID 158501359

About 2-[4-[[5-[[(1S)-1-(3,4-dichlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(3,5-dichlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(3,5-difluoro-4-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(6-methyl-3-pyridinyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[5-[[(1S)-1-(3,4-dichlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(3,5-dichlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(3,5-difluoro-4-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(6-methyl-3-pyridinyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 158501359) has the molecular formula C166H146Cl4F2N12O16 and a molecular weight of 2744.87 g/mol. Its IUPAC name is 2-[4-[[5-[[(1S)-1-(3,4-dichlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(3,5-dichlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(3,5-difluoro-4-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(6-methyl-3-pyridinyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-[[(1S)-1-(3,4-dichlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(3,5-dichlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(3,5-difluoro-4-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(6-methyl-3-pyridinyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 158501359
• Molecular Formula: C166H146Cl4F2N12O16
• Molecular Weight: 2744.87 g/mol
• Exact Mass: 2740.97
• IUPAC Name: 2-[4-[[5-[[(1S)-1-(3,4-dichlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(3,5-dichlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(3,5-difluoro-4-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(6-methyl-3-pyridinyl)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)c3c(F)cncc3F)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3cc(Cl)cc(Cl)c3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(Cl)c(Cl)c3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc4c(c3)CCO4)cc12.Cc1ccc([C@H](C)NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)cn1
• InChI: InChI=1S/C35H32N2O4.2C33H28Cl2N2O3.C33H31N3O3.C32H27F2N3O3/c1-21-23(3)37(20-24-8-10-25(11-9-24)29-6-4-5-7-30(29)35(39)40)32-14-12-28(19-31(21)32)34(38)36-22(2)26-13-15-33-27(18-26)16-17-41-33;1-19-21(3)37(18-22-8-10-23(11-9-22)26-6-4-5-7-27(26)33(39)40)31-15-13-25(16-28(19)31)32(38)36-20(2)24-12-14-29(34)30(35)17-24;1-19-21(3)37(18-22-8-10-23(11-9-22)28-6-4-5-7-29(28)33(39)40)31-13-12-24(16-30(19)31)32(38)36-20(2)25-14-26(34)17-27(35)15-25;1-20-9-12-27(18-34-20)22(3)35-32(37)26-15-16-31-30(17-26)21(2)23(4)36(31)19-24-10-13-25(14-11-24)28-7-5-6-8-29(28)33(38)39;1-18-20(3)37(17-21-8-10-22(11-9-21)24-6-4-5-7-25(24)32(39)40)29-13-12-23(14-26(18)29)31(38)36-19(2)30-27(33)15-35-16-28(30)34/h4-15,18-19,22H,16-17,20H2,1-3H3,(H,36,38)(H,39,40);2*4-17,20H,18H2,1-3H3,(H,36,38)(H,39,40);5-18,22H,19H2,1-4H3,(H,35,37)(H,38,39);4-16,19H,17H2,1-3H3,(H,36,38)(H,39,40)/t22-;2*20-;22-;19-/m00000/s1
• InChIKey: HJXXZQYQDILWQM-HRPVQBKUSA-N
• XLogP: 37.74
• TPSA: 391.66 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 35
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2744.87
LogP ≤ 5	37.74
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-(3,4-dichlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(3,5-dichlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(3,5-difluoro-4-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(6-methyl-3-pyridinyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[5-[[(1S)-1-(3,4-dichlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(3,5-dichlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(3,5-difluoro-4-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(6-methyl-3-pyridinyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 158501359) is 2-[4-[[5-[[(1S)-1-(3,4-dichlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(3,5-dichlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(3,5-difluoro-4-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(6-methyl-3-pyridinyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[5-[[(1S)-1-(3,4-dichlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(3,5-dichlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(3,5-difluoro-4-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(6-methyl-3-pyridinyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[5-[[(1S)-1-(3,4-dichlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(3,5-dichlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(3,5-difluoro-4-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(6-methyl-3-pyridinyl)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)c3c(F)cncc3F)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3cc(Cl)cc(Cl)c3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(Cl)c(Cl)c3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc4c(c3)CCO4)cc12.Cc1ccc([C@H](C)NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)cn1.

What is the InChIKey of 2-[4-[[5-[[(1S)-1-(3,4-dichlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(3,5-dichlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(3,5-difluoro-4-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(6-methyl-3-pyridinyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is HJXXZQYQDILWQM-HRPVQBKUSA-N. The full InChI is InChI=1S/C35H32N2O4.2C33H28Cl2N2O3.C33H31N3O3.C32H27F2N3O3/c1-21-23(3)37(20-24-8-10-25(11-9-24)29-6-4-5-7-30(29)35(39)40)32-14-12-28(19-31(21)32)34(38)36-22(2)26-13-15-33-27(18-26)16-17-41-33;1-19-21(3)37(18-22-8-10-23(11-9-22)26-6-4-5-7-27(26)33(39)40)31-15-13-25(16-28(19)31)32(38)36-20(2)24-12-14-29(34)30(35)17-24;1-19-21(3)37(18-22-8-10-23(11-9-22)28-6-4-5-7-29(28)33(39)40)31-13-12-24(16-30(19)31)32(38)36-20(2)25-14-26(34)17-27(35)15-25;1-20-9-12-27(18-34-20)22(3)35-32(37)26-15-16-31-30(17-26)21(2)23(4)36(31)19-24-10-13-25(14-11-24)28-7-5-6-8-29(28)33(38)39;1-18-20(3)37(17-21-8-10-22(11-9-21)24-6-4-5-7-25(24)32(39)40)29-13-12-23(14-26(18)29)31(38)36-19(2)30-27(33)15-35-16-28(30)34/h4-15,18-19,22H,16-17,20H2,1-3H3,(H,36,38)(H,39,40);2*4-17,20H,18H2,1-3H3,(H,36,38)(H,39,40);5-18,22H,19H2,1-4H3,(H,35,37)(H,38,39);4-16,19H,17H2,1-3H3,(H,36,38)(H,39,40)/t22-;2*20-;22-;19-/m00000/s1.

What are the key properties of 2-[4-[[5-[[(1S)-1-(3,4-dichlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(3,5-dichlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(3,5-difluoro-4-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(6-methyl-3-pyridinyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?

2-[4-[[5-[[(1S)-1-(3,4-dichlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(3,5-dichlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(3,5-difluoro-4-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(6-methyl-3-pyridinyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 2744.87 g/mol, XLogP of 37.74, 35 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-(3,4-dichlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(3,5-dichlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(3,5-difluoro-4-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(6-methyl-3-pyridinyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 158501359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).