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

C72H76N10O4S — CID 123833482

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

1-cyclohexyl-3-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-5-carboxamide;3-cyclopentyl-1-methyl-N-[1-[1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-pyrazin-2-ylindole-6-carboxamide (PubChem CID 123833482) has the molecular formula C72H76N10O4S and a molecular weight of 1177.53 g/mol. Its IUPAC name is 1-cyclohexyl-3-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-5-carboxamide;3-cyclopentyl-1-methyl-N-[1-[1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-pyrazin-2-ylindole-6-carboxamide.

Molecular Properties

• Compound Name: 1-cyclohexyl-3-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-5-carboxamide;3-cyclopentyl-1-methyl-N-[1-[1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-pyrazin-2-ylindole-6-carboxamide
• PubChem CID: 123833482
• Molecular Formula: C72H76N10O4S
• Molecular Weight: 1177.53 g/mol
• Exact Mass: 1176.58
• IUPAC Name: 1-cyclohexyl-3-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-5-carboxamide;3-cyclopentyl-1-methyl-N-[1-[1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-pyrazin-2-ylindole-6-carboxamide
• SMILES: CC(=O)/C(C)=C/c1ccc2nc(C3(NC(=O)c4ccc5c(c4)c(C)c(-c4ccsc4)n5C4CCCCC4)CCC3)n(C)c2c1.CC(=O)/C=C/c1ccc2c(c1)nc(C1(NC(=O)c3ccc4c(C5CCCC5)c(-c5cnccn5)n(C)c4c3)CCC1)n2C
• InChI: InChI=1S/C37H40N4O2S.C35H36N6O2/c1-23(25(3)42)19-26-11-13-31-33(20-26)40(4)36(38-31)37(16-8-17-37)39-35(43)27-12-14-32-30(21-27)24(2)34(28-15-18-44-22-28)41(32)29-9-6-5-7-10-29;1-22(42)9-10-23-11-14-29-27(19-23)38-34(41(29)3)35(15-6-16-35)39-33(43)25-12-13-26-30(20-25)40(2)32(28-21-36-17-18-37-28)31(26)24-7-4-5-8-24/h11-15,18-22,29H,5-10,16-17H2,1-4H3,(H,39,43);9-14,17-21,24H,4-8,15-16H2,1-3H3,(H,39,43)/b23-19+;10-9+
• InChIKey: WIIWDTIXPQUNBS-WJWDZJRSSA-N
• XLogP: 15.46
• TPSA: 163.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1177.53
LogP ≤ 5	15.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-cyclohexyl-3-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-5-carboxamide;3-cyclopentyl-1-methyl-N-[1-[1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-pyrazin-2-ylindole-6-carboxamide (CID 123833482) is 1-cyclohexyl-3-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-5-carboxamide;3-cyclopentyl-1-methyl-N-[1-[1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-pyrazin-2-ylindole-6-carboxamide.

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

The canonical SMILES for 1-cyclohexyl-3-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-5-carboxamide;3-cyclopentyl-1-methyl-N-[1-[1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-pyrazin-2-ylindole-6-carboxamide is CC(=O)/C(C)=C/c1ccc2nc(C3(NC(=O)c4ccc5c(c4)c(C)c(-c4ccsc4)n5C4CCCCC4)CCC3)n(C)c2c1.CC(=O)/C=C/c1ccc2c(c1)nc(C1(NC(=O)c3ccc4c(C5CCCC5)c(-c5cnccn5)n(C)c4c3)CCC1)n2C.

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

The InChIKey is WIIWDTIXPQUNBS-WJWDZJRSSA-N. The full InChI is InChI=1S/C37H40N4O2S.C35H36N6O2/c1-23(25(3)42)19-26-11-13-31-33(20-26)40(4)36(38-31)37(16-8-17-37)39-35(43)27-12-14-32-30(21-27)24(2)34(28-15-18-44-22-28)41(32)29-9-6-5-7-10-29;1-22(42)9-10-23-11-14-29-27(19-23)38-34(41(29)3)35(15-6-16-35)39-33(43)25-12-13-26-30(20-25)40(2)32(28-21-36-17-18-37-28)31(26)24-7-4-5-8-24/h11-15,18-22,29H,5-10,16-17H2,1-4H3,(H,39,43);9-14,17-21,24H,4-8,15-16H2,1-3H3,(H,39,43)/b23-19+;10-9+.

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

1-cyclohexyl-3-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-5-carboxamide;3-cyclopentyl-1-methyl-N-[1-[1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-pyrazin-2-ylindole-6-carboxamide has a molecular weight of 1177.53 g/mol, XLogP of 15.46, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-3-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-5-carboxamide;3-cyclopentyl-1-methyl-N-[1-[1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-pyrazin-2-ylindole-6-carboxamide is sourced from PubChem (CID 123833482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).