1-(1-benzofuran-2-yl)-2-piperidin-1-ylbenzimidazole-5-carboxylic acid;1-cyclohexyl-2-morpholin-4-yl-6-(trifluoromethyl)benzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-2-methylindole-5-carboxylic acid;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid;N-[1-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)indol-5-yl]sulfonylacetamide

C98H91BF9N13O13S — CID 158396308

About 1-(1-benzofuran-2-yl)-2-piperidin-1-ylbenzimidazole-5-carboxylic acid;1-cyclohexyl-2-morpholin-4-yl-6-(trifluoromethyl)benzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-2-methylindole-5-carboxylic acid;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid;N-[1-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)indol-5-yl]sulfonylacetamide

1-(1-benzofuran-2-yl)-2-piperidin-1-ylbenzimidazole-5-carboxylic acid;1-cyclohexyl-2-morpholin-4-yl-6-(trifluoromethyl)benzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-2-methylindole-5-carboxylic acid;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid;N-[1-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)indol-5-yl]sulfonylacetamide (PubChem CID 158396308) has the molecular formula C98H91BF9N13O13S and a molecular weight of 1872.74 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-2-piperidin-1-ylbenzimidazole-5-carboxylic acid;1-cyclohexyl-2-morpholin-4-yl-6-(trifluoromethyl)benzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-2-methylindole-5-carboxylic acid;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid;N-[1-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)indol-5-yl]sulfonylacetamide.

Molecular Properties

• Compound Name: 1-(1-benzofuran-2-yl)-2-piperidin-1-ylbenzimidazole-5-carboxylic acid;1-cyclohexyl-2-morpholin-4-yl-6-(trifluoromethyl)benzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-2-methylindole-5-carboxylic acid;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid;N-[1-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)indol-5-yl]sulfonylacetamide
• PubChem CID: 158396308
• Molecular Formula: C98H91BF9N13O13S
• Molecular Weight: 1872.74 g/mol
• Exact Mass: 1871.65
• IUPAC Name: 1-(1-benzofuran-2-yl)-2-piperidin-1-ylbenzimidazole-5-carboxylic acid;1-cyclohexyl-2-morpholin-4-yl-6-(trifluoromethyl)benzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-2-methylindole-5-carboxylic acid;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid;N-[1-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)indol-5-yl]sulfonylacetamide
• SMILES: CC(=O)NS(=O)(=O)c1ccc2c(c1)cc(N1CCCC1C)n2-c1ccc(F)cc1.CN(c1cccnc1)c1cc2cc(B(O)O)c(C(F)(F)F)cc2n1-c1ccc(F)cc1.Cc1cc2cc(C(=O)O)ccc2n1-c1ccc(F)cc1.O=C(O)c1cc2nc(N3CCOCC3)n(C3CCCCC3)c2cc1C(F)(F)F.O=C(O)c1ccc2c(c1)nc(N1CCCCC1)n2-c1cc2ccccc2o1
• InChI: InChI=1S/C21H16BF4N3O2.C21H22FN3O3S.C21H19N3O3.C19H22F3N3O3.C16H12FNO2/c1-28(16-3-2-8-27-12-16)20-10-13-9-18(22(30)31)17(21(24,25)26)11-19(13)29(20)15-6-4-14(23)5-7-15;1-14-4-3-11-24(14)21-13-16-12-19(29(27,28)23-15(2)26)9-10-20(16)25(21)18-7-5-17(22)6-8-18;25-20(26)15-8-9-17-16(12-15)22-21(23-10-4-1-5-11-23)24(17)19-13-14-6-2-3-7-18(14)27-19;20-19(21,22)14-11-16-15(10-13(14)17(26)27)23-18(24-6-8-28-9-7-24)25(16)12-4-2-1-3-5-12;1-10-8-12-9-11(16(19)20)2-7-15(12)18(10)14-5-3-13(17)4-6-14/h2-12,30-31H,1H3;5-10,12-14H,3-4,11H2,1-2H3,(H,23,26);2-3,6-9,12-13H,1,4-5,10-11H2,(H,25,26);10-12H,1-9H2,(H,26,27);2-9H,1H3,(H,19,20)
• InChIKey: GXOVLURLGMJHDT-UHFFFAOYSA-N
• XLogP: 19.55
• TPSA: 314.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1872.74
LogP ≤ 5	19.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-2-piperidin-1-ylbenzimidazole-5-carboxylic acid;1-cyclohexyl-2-morpholin-4-yl-6-(trifluoromethyl)benzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-2-methylindole-5-carboxylic acid;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid;N-[1-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)indol-5-yl]sulfonylacetamide?

The IUPAC name of 1-(1-benzofuran-2-yl)-2-piperidin-1-ylbenzimidazole-5-carboxylic acid;1-cyclohexyl-2-morpholin-4-yl-6-(trifluoromethyl)benzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-2-methylindole-5-carboxylic acid;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid;N-[1-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)indol-5-yl]sulfonylacetamide (CID 158396308) is 1-(1-benzofuran-2-yl)-2-piperidin-1-ylbenzimidazole-5-carboxylic acid;1-cyclohexyl-2-morpholin-4-yl-6-(trifluoromethyl)benzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-2-methylindole-5-carboxylic acid;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid;N-[1-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)indol-5-yl]sulfonylacetamide.

What is the SMILES notation for 1-(1-benzofuran-2-yl)-2-piperidin-1-ylbenzimidazole-5-carboxylic acid;1-cyclohexyl-2-morpholin-4-yl-6-(trifluoromethyl)benzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-2-methylindole-5-carboxylic acid;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid;N-[1-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)indol-5-yl]sulfonylacetamide?

The canonical SMILES for 1-(1-benzofuran-2-yl)-2-piperidin-1-ylbenzimidazole-5-carboxylic acid;1-cyclohexyl-2-morpholin-4-yl-6-(trifluoromethyl)benzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-2-methylindole-5-carboxylic acid;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid;N-[1-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)indol-5-yl]sulfonylacetamide is CC(=O)NS(=O)(=O)c1ccc2c(c1)cc(N1CCCC1C)n2-c1ccc(F)cc1.CN(c1cccnc1)c1cc2cc(B(O)O)c(C(F)(F)F)cc2n1-c1ccc(F)cc1.Cc1cc2cc(C(=O)O)ccc2n1-c1ccc(F)cc1.O=C(O)c1cc2nc(N3CCOCC3)n(C3CCCCC3)c2cc1C(F)(F)F.O=C(O)c1ccc2c(c1)nc(N1CCCCC1)n2-c1cc2ccccc2o1.

What is the InChIKey of 1-(1-benzofuran-2-yl)-2-piperidin-1-ylbenzimidazole-5-carboxylic acid;1-cyclohexyl-2-morpholin-4-yl-6-(trifluoromethyl)benzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-2-methylindole-5-carboxylic acid;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid;N-[1-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)indol-5-yl]sulfonylacetamide?

The InChIKey is GXOVLURLGMJHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BF4N3O2.C21H22FN3O3S.C21H19N3O3.C19H22F3N3O3.C16H12FNO2/c1-28(16-3-2-8-27-12-16)20-10-13-9-18(22(30)31)17(21(24,25)26)11-19(13)29(20)15-6-4-14(23)5-7-15;1-14-4-3-11-24(14)21-13-16-12-19(29(27,28)23-15(2)26)9-10-20(16)25(21)18-7-5-17(22)6-8-18;25-20(26)15-8-9-17-16(12-15)22-21(23-10-4-1-5-11-23)24(17)19-13-14-6-2-3-7-18(14)27-19;20-19(21,22)14-11-16-15(10-13(14)17(26)27)23-18(24-6-8-28-9-7-24)25(16)12-4-2-1-3-5-12;1-10-8-12-9-11(16(19)20)2-7-15(12)18(10)14-5-3-13(17)4-6-14/h2-12,30-31H,1H3;5-10,12-14H,3-4,11H2,1-2H3,(H,23,26);2-3,6-9,12-13H,1,4-5,10-11H2,(H,25,26);10-12H,1-9H2,(H,26,27);2-9H,1H3,(H,19,20).

What are the key properties of 1-(1-benzofuran-2-yl)-2-piperidin-1-ylbenzimidazole-5-carboxylic acid;1-cyclohexyl-2-morpholin-4-yl-6-(trifluoromethyl)benzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-2-methylindole-5-carboxylic acid;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid;N-[1-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)indol-5-yl]sulfonylacetamide?

1-(1-benzofuran-2-yl)-2-piperidin-1-ylbenzimidazole-5-carboxylic acid;1-cyclohexyl-2-morpholin-4-yl-6-(trifluoromethyl)benzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-2-methylindole-5-carboxylic acid;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid;N-[1-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)indol-5-yl]sulfonylacetamide has a molecular weight of 1872.74 g/mol, XLogP of 19.55, 16 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzofuran-2-yl)-2-piperidin-1-ylbenzimidazole-5-carboxylic acid;1-cyclohexyl-2-morpholin-4-yl-6-(trifluoromethyl)benzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-2-methylindole-5-carboxylic acid;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid;N-[1-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)indol-5-yl]sulfonylacetamide is sourced from PubChem (CID 158396308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).