1-cyclohexyl-2-(2-fluoro-3-pyridinyl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-5-carboxamide;1-cyclohexyl-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-5-carboxamide

C73H76FN9O4S — CID 123620081

About 1-cyclohexyl-2-(2-fluoro-3-pyridinyl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-5-carboxamide;1-cyclohexyl-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-5-carboxamide

1-cyclohexyl-2-(2-fluoro-3-pyridinyl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-5-carboxamide;1-cyclohexyl-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-5-carboxamide (PubChem CID 123620081) has the molecular formula C73H76FN9O4S and a molecular weight of 1194.53 g/mol. Its IUPAC name is 1-cyclohexyl-2-(2-fluoro-3-pyridinyl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-5-carboxamide;1-cyclohexyl-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-5-carboxamide.

Molecular Properties

• Compound Name: 1-cyclohexyl-2-(2-fluoro-3-pyridinyl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-5-carboxamide;1-cyclohexyl-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-5-carboxamide
• PubChem CID: 123620081
• Molecular Formula: C73H76FN9O4S
• Molecular Weight: 1194.53 g/mol
• Exact Mass: 1193.57
• IUPAC Name: 1-cyclohexyl-2-(2-fluoro-3-pyridinyl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-5-carboxamide;1-cyclohexyl-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-5-carboxamide
• SMILES: CC(=O)/C=C/c1ccc2nc(C3(NC(=O)c4ccc5c(c4)c(C)c(-c4cccnc4F)n5C4CCCCC4)CCC3)n(C)c2c1.CC(=O)/C=C/c1ccc2nc(C3(NC(=O)c4ccc5c(c4)c(C)c(-c4ccsc4)n5C4CCCCC4)CCC3)n(C)c2c1
• InChI: InChI=1S/C37H38FN5O2.C36H38N4O2S/c1-23(44)12-13-25-14-16-30-32(21-25)42(3)36(40-30)37(18-8-19-37)41-35(45)26-15-17-31-29(22-26)24(2)33(28-11-7-20-39-34(28)38)43(31)27-9-5-4-6-10-27;1-23(41)10-11-25-12-14-30-32(20-25)39(3)35(37-30)36(17-7-18-36)38-34(42)26-13-15-31-29(21-26)24(2)33(27-16-19-43-22-27)40(31)28-8-5-4-6-9-28/h7,11-17,20-22,27H,4-6,8-10,18-19H2,1-3H3,(H,41,45);10-16,19-22,28H,4-9,17-18H2,1-3H3,(H,38,42)/b13-12+;11-10+
• InChIKey: YSHRDNMTBHJWHO-NBJXWPDKSA-N
• XLogP: 16.44
• TPSA: 150.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1194.53
LogP ≤ 5	16.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-(2-fluoro-3-pyridinyl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-5-carboxamide;1-cyclohexyl-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-5-carboxamide?

The IUPAC name of 1-cyclohexyl-2-(2-fluoro-3-pyridinyl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-5-carboxamide;1-cyclohexyl-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-5-carboxamide (CID 123620081) is 1-cyclohexyl-2-(2-fluoro-3-pyridinyl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-5-carboxamide;1-cyclohexyl-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-5-carboxamide.

What is the SMILES notation for 1-cyclohexyl-2-(2-fluoro-3-pyridinyl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-5-carboxamide;1-cyclohexyl-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-5-carboxamide?

The canonical SMILES for 1-cyclohexyl-2-(2-fluoro-3-pyridinyl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-5-carboxamide;1-cyclohexyl-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-5-carboxamide is CC(=O)/C=C/c1ccc2nc(C3(NC(=O)c4ccc5c(c4)c(C)c(-c4cccnc4F)n5C4CCCCC4)CCC3)n(C)c2c1.CC(=O)/C=C/c1ccc2nc(C3(NC(=O)c4ccc5c(c4)c(C)c(-c4ccsc4)n5C4CCCCC4)CCC3)n(C)c2c1.

What is the InChIKey of 1-cyclohexyl-2-(2-fluoro-3-pyridinyl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-5-carboxamide;1-cyclohexyl-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-5-carboxamide?

The InChIKey is YSHRDNMTBHJWHO-NBJXWPDKSA-N. The full InChI is InChI=1S/C37H38FN5O2.C36H38N4O2S/c1-23(44)12-13-25-14-16-30-32(21-25)42(3)36(40-30)37(18-8-19-37)41-35(45)26-15-17-31-29(22-26)24(2)33(28-11-7-20-39-34(28)38)43(31)27-9-5-4-6-10-27;1-23(41)10-11-25-12-14-30-32(20-25)39(3)35(37-30)36(17-7-18-36)38-34(42)26-13-15-31-29(21-26)24(2)33(27-16-19-43-22-27)40(31)28-8-5-4-6-9-28/h7,11-17,20-22,27H,4-6,8-10,18-19H2,1-3H3,(H,41,45);10-16,19-22,28H,4-9,17-18H2,1-3H3,(H,38,42)/b13-12+;11-10+.

What are the key properties of 1-cyclohexyl-2-(2-fluoro-3-pyridinyl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-5-carboxamide;1-cyclohexyl-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-5-carboxamide?

1-cyclohexyl-2-(2-fluoro-3-pyridinyl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-5-carboxamide;1-cyclohexyl-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-5-carboxamide has a molecular weight of 1194.53 g/mol, XLogP of 16.44, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-2-(2-fluoro-3-pyridinyl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-5-carboxamide;1-cyclohexyl-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-5-carboxamide is sourced from PubChem (CID 123620081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).