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

C37H40N4O2S — CID 70795417

IUPAC1-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
SMILESCC(=O)/C(C)=C/c1ccc2nc(C3(NC(=O)c4ccc5c(c4)c(C)c(-c4ccsc4)n5C4CCCCC4)CCC3)n(C)c2c1
InChIInChI=1S/C37H40N4O2S/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/h11-15,18-22,29H,5-10,16-17H2,1-4H3,(H,39,43)/b23-19+
InChIKeyZHNWSLONJMZPFB-FCDQGJHFSA-N
MW604.82 g/mol
LogP8.87
Rot. Bonds7

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

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 (PubChem CID 70795417) has the molecular formula C37H40N4O2S and a molecular weight of 604.82 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.

Molecular Properties

Compound Name1-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
PubChem CID70795417
Molecular FormulaC37H40N4O2S
Molecular Weight604.82 g/mol
Exact Mass604.29
IUPAC Name1-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
SMILESCC(=O)/C(C)=C/c1ccc2nc(C3(NC(=O)c4ccc5c(c4)c(C)c(-c4ccsc4)n5C4CCCCC4)CCC3)n(C)c2c1
InChIInChI=1S/C37H40N4O2S/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/h11-15,18-22,29H,5-10,16-17H2,1-4H3,(H,39,43)/b23-19+
InChIKeyZHNWSLONJMZPFB-FCDQGJHFSA-N
XLogP8.87
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 ≤ 58.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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?
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 (CID 70795417) 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.
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?
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 is CC(=O)/C(C)=C/c1ccc2nc(C3(NC(=O)c4ccc5c(c4)c(C)c(-c4ccsc4)n5C4CCCCC4)CCC3)n(C)c2c1.
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?
The InChIKey is ZHNWSLONJMZPFB-FCDQGJHFSA-N. The full InChI is InChI=1S/C37H40N4O2S/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/h11-15,18-22,29H,5-10,16-17H2,1-4H3,(H,39,43)/b23-19+.
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?
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 has a molecular weight of 604.82 g/mol, XLogP of 8.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 70795417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).