2-[4-(4-cyanophenoxy)phenyl]-3H-indole-4-carboxylic acid;2-[4-(4-cyanophenoxy)phenyl]-6-methyl-3H-indole-4-carboxylic acid;2-[4-(2,6-difluorophenyl)phenyl]-6-methyl-3H-indole-4-carboxylic acid;6-methyl-2-[4-(2-oxoazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxylic acid;methyl 2-(4-phenylphenyl)-1H-benzimidazole-4-carboxylate;6-methyl-2-(6-phenyl-3-pyridinyl)-3H-indole-4-carboxylic acid;6-methyl-2-(4-pyridin-2-ylphenyl)-3H-indole-4-carboxylic acid;2-(4-pyridin-2-ylphenyl)-3H-indole-4-carboxylic acid

C171H128F2N16O19 — CID 158469784

About 2-[4-(4-cyanophenoxy)phenyl]-3H-indole-4-carboxylic acid;2-[4-(4-cyanophenoxy)phenyl]-6-methyl-3H-indole-4-carboxylic acid;2-[4-(2,6-difluorophenyl)phenyl]-6-methyl-3H-indole-4-carboxylic acid;6-methyl-2-[4-(2-oxoazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxylic acid;methyl 2-(4-phenylphenyl)-1H-benzimidazole-4-carboxylate;6-methyl-2-(6-phenyl-3-pyridinyl)-3H-indole-4-carboxylic acid;6-methyl-2-(4-pyridin-2-ylphenyl)-3H-indole-4-carboxylic acid;2-(4-pyridin-2-ylphenyl)-3H-indole-4-carboxylic acid

2-[4-(4-cyanophenoxy)phenyl]-3H-indole-4-carboxylic acid;2-[4-(4-cyanophenoxy)phenyl]-6-methyl-3H-indole-4-carboxylic acid;2-[4-(2,6-difluorophenyl)phenyl]-6-methyl-3H-indole-4-carboxylic acid;6-methyl-2-[4-(2-oxoazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxylic acid;methyl 2-(4-phenylphenyl)-1H-benzimidazole-4-carboxylate;6-methyl-2-(6-phenyl-3-pyridinyl)-3H-indole-4-carboxylic acid;6-methyl-2-(4-pyridin-2-ylphenyl)-3H-indole-4-carboxylic acid;2-(4-pyridin-2-ylphenyl)-3H-indole-4-carboxylic acid (PubChem CID 158469784) has the molecular formula C171H128F2N16O19 and a molecular weight of 2748.99 g/mol. Its IUPAC name is 2-[4-(4-cyanophenoxy)phenyl]-3H-indole-4-carboxylic acid;2-[4-(4-cyanophenoxy)phenyl]-6-methyl-3H-indole-4-carboxylic acid;2-[4-(2,6-difluorophenyl)phenyl]-6-methyl-3H-indole-4-carboxylic acid;6-methyl-2-[4-(2-oxoazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxylic acid;methyl 2-(4-phenylphenyl)-1H-benzimidazole-4-carboxylate;6-methyl-2-(6-phenyl-3-pyridinyl)-3H-indole-4-carboxylic acid;6-methyl-2-(4-pyridin-2-ylphenyl)-3H-indole-4-carboxylic acid;2-(4-pyridin-2-ylphenyl)-3H-indole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-(4-cyanophenoxy)phenyl]-3H-indole-4-carboxylic acid;2-[4-(4-cyanophenoxy)phenyl]-6-methyl-3H-indole-4-carboxylic acid;2-[4-(2,6-difluorophenyl)phenyl]-6-methyl-3H-indole-4-carboxylic acid;6-methyl-2-[4-(2-oxoazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxylic acid;methyl 2-(4-phenylphenyl)-1H-benzimidazole-4-carboxylate;6-methyl-2-(6-phenyl-3-pyridinyl)-3H-indole-4-carboxylic acid;6-methyl-2-(4-pyridin-2-ylphenyl)-3H-indole-4-carboxylic acid;2-(4-pyridin-2-ylphenyl)-3H-indole-4-carboxylic acid
• PubChem CID: 158469784
• Molecular Formula: C171H128F2N16O19
• Molecular Weight: 2748.99 g/mol
• Exact Mass: 2746.95
• IUPAC Name: 2-[4-(4-cyanophenoxy)phenyl]-3H-indole-4-carboxylic acid;2-[4-(4-cyanophenoxy)phenyl]-6-methyl-3H-indole-4-carboxylic acid;2-[4-(2,6-difluorophenyl)phenyl]-6-methyl-3H-indole-4-carboxylic acid;6-methyl-2-[4-(2-oxoazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxylic acid;methyl 2-(4-phenylphenyl)-1H-benzimidazole-4-carboxylate;6-methyl-2-(6-phenyl-3-pyridinyl)-3H-indole-4-carboxylic acid;6-methyl-2-(4-pyridin-2-ylphenyl)-3H-indole-4-carboxylic acid;2-(4-pyridin-2-ylphenyl)-3H-indole-4-carboxylic acid
• SMILES: COC(=O)c1cccc2[nH]c(-c3ccc(-c4ccccc4)cc3)nc12.Cc1cc(C(=O)O)c2nc(-c3ccc(N4CCCCCC4=O)cc3)[nH]c2c1.Cc1cc2c(c(C(=O)O)c1)CC(c1ccc(-c3c(F)cccc3F)cc1)=N2.Cc1cc2c(c(C(=O)O)c1)CC(c1ccc(-c3ccccc3)nc1)=N2.Cc1cc2c(c(C(=O)O)c1)CC(c1ccc(-c3ccccn3)cc1)=N2.Cc1cc2c(c(C(=O)O)c1)CC(c1ccc(Oc3ccc(C#N)cc3)cc1)=N2.N#Cc1ccc(Oc2ccc(C3=Nc4cccc(C(=O)O)c4C3)cc2)cc1.O=C(O)c1cccc2c1CC(c1ccc(-c3ccccn3)cc1)=N2
• InChI: InChI=1S/C23H16N2O3.C22H15F2NO2.C22H14N2O3.C21H21N3O3.3C21H16N2O2.C20H14N2O2/c1-14-10-20(23(26)27)19-12-21(25-22(19)11-14)16-4-8-18(9-5-16)28-17-6-2-15(13-24)3-7-17;1-12-9-16(22(26)27)15-11-19(25-20(15)10-12)13-5-7-14(8-6-13)21-17(23)3-2-4-18(21)24;23-13-14-4-8-16(9-5-14)27-17-10-6-15(7-11-17)21-12-19-18(22(25)26)2-1-3-20(19)24-21;1-13-11-16(21(26)27)19-17(12-13)22-20(23-19)14-6-8-15(9-7-14)24-10-4-2-3-5-18(24)25;1-13-10-17(21(24)25)16-12-19(23-20(16)11-13)15-7-5-14(6-8-15)18-4-2-3-9-22-18;1-25-21(24)17-8-5-9-18-19(17)23-20(22-18)16-12-10-15(11-13-16)14-6-3-2-4-7-14;1-13-9-17(21(24)25)16-11-19(23-20(16)10-13)15-7-8-18(22-12-15)14-5-3-2-4-6-14;23-20(24)15-4-3-6-18-16(15)12-19(22-18)14-9-7-13(8-10-14)17-5-1-2-11-21-17/h2-11H,12H2,1H3,(H,26,27);2-10H,11H2,1H3,(H,26,27);1-11H,12H2,(H,25,26);6-9,11-12H,2-5,10H2,1H3,(H,22,23)(H,26,27);2-11H,12H2,1H3,(H,24,25);2-13H,1H3,(H,22,23);2-10,12H,11H2,1H3,(H,24,25);1-11H,12H2,(H,23,24)
• InChIKey: HGFFCOBXKPPZRC-UHFFFAOYSA-N
• XLogP: 36.89
• TPSA: 543.94 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2748.99
LogP ≤ 5	36.89
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyanophenoxy)phenyl]-3H-indole-4-carboxylic acid;2-[4-(4-cyanophenoxy)phenyl]-6-methyl-3H-indole-4-carboxylic acid;2-[4-(2,6-difluorophenyl)phenyl]-6-methyl-3H-indole-4-carboxylic acid;6-methyl-2-[4-(2-oxoazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxylic acid;methyl 2-(4-phenylphenyl)-1H-benzimidazole-4-carboxylate;6-methyl-2-(6-phenyl-3-pyridinyl)-3H-indole-4-carboxylic acid;6-methyl-2-(4-pyridin-2-ylphenyl)-3H-indole-4-carboxylic acid;2-(4-pyridin-2-ylphenyl)-3H-indole-4-carboxylic acid?

The IUPAC name of 2-[4-(4-cyanophenoxy)phenyl]-3H-indole-4-carboxylic acid;2-[4-(4-cyanophenoxy)phenyl]-6-methyl-3H-indole-4-carboxylic acid;2-[4-(2,6-difluorophenyl)phenyl]-6-methyl-3H-indole-4-carboxylic acid;6-methyl-2-[4-(2-oxoazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxylic acid;methyl 2-(4-phenylphenyl)-1H-benzimidazole-4-carboxylate;6-methyl-2-(6-phenyl-3-pyridinyl)-3H-indole-4-carboxylic acid;6-methyl-2-(4-pyridin-2-ylphenyl)-3H-indole-4-carboxylic acid;2-(4-pyridin-2-ylphenyl)-3H-indole-4-carboxylic acid (CID 158469784) is 2-[4-(4-cyanophenoxy)phenyl]-3H-indole-4-carboxylic acid;2-[4-(4-cyanophenoxy)phenyl]-6-methyl-3H-indole-4-carboxylic acid;2-[4-(2,6-difluorophenyl)phenyl]-6-methyl-3H-indole-4-carboxylic acid;6-methyl-2-[4-(2-oxoazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxylic acid;methyl 2-(4-phenylphenyl)-1H-benzimidazole-4-carboxylate;6-methyl-2-(6-phenyl-3-pyridinyl)-3H-indole-4-carboxylic acid;6-methyl-2-(4-pyridin-2-ylphenyl)-3H-indole-4-carboxylic acid;2-(4-pyridin-2-ylphenyl)-3H-indole-4-carboxylic acid.

What is the SMILES notation for 2-[4-(4-cyanophenoxy)phenyl]-3H-indole-4-carboxylic acid;2-[4-(4-cyanophenoxy)phenyl]-6-methyl-3H-indole-4-carboxylic acid;2-[4-(2,6-difluorophenyl)phenyl]-6-methyl-3H-indole-4-carboxylic acid;6-methyl-2-[4-(2-oxoazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxylic acid;methyl 2-(4-phenylphenyl)-1H-benzimidazole-4-carboxylate;6-methyl-2-(6-phenyl-3-pyridinyl)-3H-indole-4-carboxylic acid;6-methyl-2-(4-pyridin-2-ylphenyl)-3H-indole-4-carboxylic acid;2-(4-pyridin-2-ylphenyl)-3H-indole-4-carboxylic acid?

The canonical SMILES for 2-[4-(4-cyanophenoxy)phenyl]-3H-indole-4-carboxylic acid;2-[4-(4-cyanophenoxy)phenyl]-6-methyl-3H-indole-4-carboxylic acid;2-[4-(2,6-difluorophenyl)phenyl]-6-methyl-3H-indole-4-carboxylic acid;6-methyl-2-[4-(2-oxoazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxylic acid;methyl 2-(4-phenylphenyl)-1H-benzimidazole-4-carboxylate;6-methyl-2-(6-phenyl-3-pyridinyl)-3H-indole-4-carboxylic acid;6-methyl-2-(4-pyridin-2-ylphenyl)-3H-indole-4-carboxylic acid;2-(4-pyridin-2-ylphenyl)-3H-indole-4-carboxylic acid is COC(=O)c1cccc2[nH]c(-c3ccc(-c4ccccc4)cc3)nc12.Cc1cc(C(=O)O)c2nc(-c3ccc(N4CCCCCC4=O)cc3)[nH]c2c1.Cc1cc2c(c(C(=O)O)c1)CC(c1ccc(-c3c(F)cccc3F)cc1)=N2.Cc1cc2c(c(C(=O)O)c1)CC(c1ccc(-c3ccccc3)nc1)=N2.Cc1cc2c(c(C(=O)O)c1)CC(c1ccc(-c3ccccn3)cc1)=N2.Cc1cc2c(c(C(=O)O)c1)CC(c1ccc(Oc3ccc(C#N)cc3)cc1)=N2.N#Cc1ccc(Oc2ccc(C3=Nc4cccc(C(=O)O)c4C3)cc2)cc1.O=C(O)c1cccc2c1CC(c1ccc(-c3ccccn3)cc1)=N2.

What is the InChIKey of 2-[4-(4-cyanophenoxy)phenyl]-3H-indole-4-carboxylic acid;2-[4-(4-cyanophenoxy)phenyl]-6-methyl-3H-indole-4-carboxylic acid;2-[4-(2,6-difluorophenyl)phenyl]-6-methyl-3H-indole-4-carboxylic acid;6-methyl-2-[4-(2-oxoazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxylic acid;methyl 2-(4-phenylphenyl)-1H-benzimidazole-4-carboxylate;6-methyl-2-(6-phenyl-3-pyridinyl)-3H-indole-4-carboxylic acid;6-methyl-2-(4-pyridin-2-ylphenyl)-3H-indole-4-carboxylic acid;2-(4-pyridin-2-ylphenyl)-3H-indole-4-carboxylic acid?

The InChIKey is HGFFCOBXKPPZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O3.C22H15F2NO2.C22H14N2O3.C21H21N3O3.3C21H16N2O2.C20H14N2O2/c1-14-10-20(23(26)27)19-12-21(25-22(19)11-14)16-4-8-18(9-5-16)28-17-6-2-15(13-24)3-7-17;1-12-9-16(22(26)27)15-11-19(25-20(15)10-12)13-5-7-14(8-6-13)21-17(23)3-2-4-18(21)24;23-13-14-4-8-16(9-5-14)27-17-10-6-15(7-11-17)21-12-19-18(22(25)26)2-1-3-20(19)24-21;1-13-11-16(21(26)27)19-17(12-13)22-20(23-19)14-6-8-15(9-7-14)24-10-4-2-3-5-18(24)25;1-13-10-17(21(24)25)16-12-19(23-20(16)11-13)15-7-5-14(6-8-15)18-4-2-3-9-22-18;1-25-21(24)17-8-5-9-18-19(17)23-20(22-18)16-12-10-15(11-13-16)14-6-3-2-4-7-14;1-13-9-17(21(24)25)16-11-19(23-20(16)10-13)15-7-8-18(22-12-15)14-5-3-2-4-6-14;23-20(24)15-4-3-6-18-16(15)12-19(22-18)14-9-7-13(8-10-14)17-5-1-2-11-21-17/h2-11H,12H2,1H3,(H,26,27);2-10H,11H2,1H3,(H,26,27);1-11H,12H2,(H,25,26);6-9,11-12H,2-5,10H2,1H3,(H,22,23)(H,26,27);2-11H,12H2,1H3,(H,24,25);2-13H,1H3,(H,22,23);2-10,12H,11H2,1H3,(H,24,25);1-11H,12H2,(H,23,24).

What are the key properties of 2-[4-(4-cyanophenoxy)phenyl]-3H-indole-4-carboxylic acid;2-[4-(4-cyanophenoxy)phenyl]-6-methyl-3H-indole-4-carboxylic acid;2-[4-(2,6-difluorophenyl)phenyl]-6-methyl-3H-indole-4-carboxylic acid;6-methyl-2-[4-(2-oxoazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxylic acid;methyl 2-(4-phenylphenyl)-1H-benzimidazole-4-carboxylate;6-methyl-2-(6-phenyl-3-pyridinyl)-3H-indole-4-carboxylic acid;6-methyl-2-(4-pyridin-2-ylphenyl)-3H-indole-4-carboxylic acid;2-(4-pyridin-2-ylphenyl)-3H-indole-4-carboxylic acid?

2-[4-(4-cyanophenoxy)phenyl]-3H-indole-4-carboxylic acid;2-[4-(4-cyanophenoxy)phenyl]-6-methyl-3H-indole-4-carboxylic acid;2-[4-(2,6-difluorophenyl)phenyl]-6-methyl-3H-indole-4-carboxylic acid;6-methyl-2-[4-(2-oxoazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxylic acid;methyl 2-(4-phenylphenyl)-1H-benzimidazole-4-carboxylate;6-methyl-2-(6-phenyl-3-pyridinyl)-3H-indole-4-carboxylic acid;6-methyl-2-(4-pyridin-2-ylphenyl)-3H-indole-4-carboxylic acid;2-(4-pyridin-2-ylphenyl)-3H-indole-4-carboxylic acid has a molecular weight of 2748.99 g/mol, XLogP of 36.89, 26 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-cyanophenoxy)phenyl]-3H-indole-4-carboxylic acid;2-[4-(4-cyanophenoxy)phenyl]-6-methyl-3H-indole-4-carboxylic acid;2-[4-(2,6-difluorophenyl)phenyl]-6-methyl-3H-indole-4-carboxylic acid;6-methyl-2-[4-(2-oxoazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxylic acid;methyl 2-(4-phenylphenyl)-1H-benzimidazole-4-carboxylate;6-methyl-2-(6-phenyl-3-pyridinyl)-3H-indole-4-carboxylic acid;6-methyl-2-(4-pyridin-2-ylphenyl)-3H-indole-4-carboxylic acid;2-(4-pyridin-2-ylphenyl)-3H-indole-4-carboxylic acid is sourced from PubChem (CID 158469784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).