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

C37H40N4O2S — CID 70795416

IUPAC3-cyclohexyl-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-6-carboxamide
SMILESCC(=O)/C(C)=C/c1ccc2nc(C3(NC(=O)c4ccc5c(C6CCCCC6)c(-c6ccsc6)n(C)c5c4)CCC3)n(C)c2c1
InChIInChI=1S/C37H40N4O2S/c1-23(24(2)42)19-25-11-14-30-32(20-25)41(4)36(38-30)37(16-8-17-37)39-35(43)27-12-13-29-31(21-27)40(3)34(28-15-18-44-22-28)33(29)26-9-6-5-7-10-26/h11-15,18-22,26H,5-10,16-17H2,1-4H3,(H,39,43)/b23-19+
InChIKeySMQPCAHLGXABEV-FCDQGJHFSA-N
MW604.82 g/mol
LogP8.64
Rot. Bonds7

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

3-cyclohexyl-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-6-carboxamide (PubChem CID 70795416) has the molecular formula C37H40N4O2S and a molecular weight of 604.82 g/mol. Its IUPAC name is 3-cyclohexyl-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-6-carboxamide.

Molecular Properties

Compound Name3-cyclohexyl-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-6-carboxamide
PubChem CID70795416
Molecular FormulaC37H40N4O2S
Molecular Weight604.82 g/mol
Exact Mass604.29
IUPAC Name3-cyclohexyl-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-6-carboxamide
SMILESCC(=O)/C(C)=C/c1ccc2nc(C3(NC(=O)c4ccc5c(C6CCCCC6)c(-c6ccsc6)n(C)c5c4)CCC3)n(C)c2c1
InChIInChI=1S/C37H40N4O2S/c1-23(24(2)42)19-25-11-14-30-32(20-25)41(4)36(38-30)37(16-8-17-37)39-35(43)27-12-13-29-31(21-27)40(3)34(28-15-18-44-22-28)33(29)26-9-6-5-7-10-26/h11-15,18-22,26H,5-10,16-17H2,1-4H3,(H,39,43)/b23-19+
InChIKeySMQPCAHLGXABEV-FCDQGJHFSA-N
XLogP8.64
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.82
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-cyclohexyl-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-6-carboxamide?
The IUPAC name of 3-cyclohexyl-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-6-carboxamide (CID 70795416) is 3-cyclohexyl-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-6-carboxamide.
What is the SMILES notation for 3-cyclohexyl-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-6-carboxamide?
The canonical SMILES for 3-cyclohexyl-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-6-carboxamide is CC(=O)/C(C)=C/c1ccc2nc(C3(NC(=O)c4ccc5c(C6CCCCC6)c(-c6ccsc6)n(C)c5c4)CCC3)n(C)c2c1.
What is the InChIKey of 3-cyclohexyl-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-6-carboxamide?
The InChIKey is SMQPCAHLGXABEV-FCDQGJHFSA-N. The full InChI is InChI=1S/C37H40N4O2S/c1-23(24(2)42)19-25-11-14-30-32(20-25)41(4)36(38-30)37(16-8-17-37)39-35(43)27-12-13-29-31(21-27)40(3)34(28-15-18-44-22-28)33(29)26-9-6-5-7-10-26/h11-15,18-22,26H,5-10,16-17H2,1-4H3,(H,39,43)/b23-19+.
What are the key properties of 3-cyclohexyl-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-6-carboxamide?
3-cyclohexyl-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-6-carboxamide has a molecular weight of 604.82 g/mol, XLogP of 8.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-6-carboxamide is sourced from PubChem (CID 70795416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).