3-cyclopentyl-N-[1-[5-ethyl-1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(furan-3-yl)-1-methylindole-6-carboxamide

C37H40N4O3 — CID 88976455

IUPAC3-cyclopentyl-N-[1-[5-ethyl-1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(furan-3-yl)-1-methylindole-6-carboxamide
SMILESCCc1cc2nc(C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ccoc6)n(C)c5c4)CCC3)n(C)c2cc1/C=C/C(C)=O
InChIInChI=1S/C37H40N4O3/c1-5-24-19-30-32(20-26(24)12-11-23(2)42)41(4)36(38-30)37(16-8-17-37)39-35(43)27-13-14-29-31(21-27)40(3)34(28-15-18-44-22-28)33(29)25-9-6-7-10-25/h11-15,18-22,25H,5-10,16-17H2,1-4H3,(H,39,43)/b12-11+
InChIKeyXMXBJSLHXOVTSG-VAWYXSNFSA-N
MW588.75 g/mol
LogP7.96
Rot. Bonds8

About 3-cyclopentyl-N-[1-[5-ethyl-1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(furan-3-yl)-1-methylindole-6-carboxamide

3-cyclopentyl-N-[1-[5-ethyl-1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(furan-3-yl)-1-methylindole-6-carboxamide (PubChem CID 88976455) has the molecular formula C37H40N4O3 and a molecular weight of 588.75 g/mol. Its IUPAC name is 3-cyclopentyl-N-[1-[5-ethyl-1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(furan-3-yl)-1-methylindole-6-carboxamide.

Molecular Properties

Compound Name3-cyclopentyl-N-[1-[5-ethyl-1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(furan-3-yl)-1-methylindole-6-carboxamide
PubChem CID88976455
Molecular FormulaC37H40N4O3
Molecular Weight588.75 g/mol
Exact Mass588.31
IUPAC Name3-cyclopentyl-N-[1-[5-ethyl-1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(furan-3-yl)-1-methylindole-6-carboxamide
SMILESCCc1cc2nc(C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ccoc6)n(C)c5c4)CCC3)n(C)c2cc1/C=C/C(C)=O
InChIInChI=1S/C37H40N4O3/c1-5-24-19-30-32(20-26(24)12-11-23(2)42)41(4)36(38-30)37(16-8-17-37)39-35(43)27-13-14-29-31(21-27)40(3)34(28-15-18-44-22-28)33(29)25-9-6-7-10-25/h11-15,18-22,25H,5-10,16-17H2,1-4H3,(H,39,43)/b12-11+
InChIKeyXMXBJSLHXOVTSG-VAWYXSNFSA-N
XLogP7.96
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.75
LogP ≤ 57.96
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 3-cyclopentyl-N-[1-[5-ethyl-1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(furan-3-yl)-1-methylindole-6-carboxamide?
The IUPAC name of 3-cyclopentyl-N-[1-[5-ethyl-1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(furan-3-yl)-1-methylindole-6-carboxamide (CID 88976455) is 3-cyclopentyl-N-[1-[5-ethyl-1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(furan-3-yl)-1-methylindole-6-carboxamide.
What is the SMILES notation for 3-cyclopentyl-N-[1-[5-ethyl-1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(furan-3-yl)-1-methylindole-6-carboxamide?
The canonical SMILES for 3-cyclopentyl-N-[1-[5-ethyl-1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(furan-3-yl)-1-methylindole-6-carboxamide is CCc1cc2nc(C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ccoc6)n(C)c5c4)CCC3)n(C)c2cc1/C=C/C(C)=O.
What is the InChIKey of 3-cyclopentyl-N-[1-[5-ethyl-1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(furan-3-yl)-1-methylindole-6-carboxamide?
The InChIKey is XMXBJSLHXOVTSG-VAWYXSNFSA-N. The full InChI is InChI=1S/C37H40N4O3/c1-5-24-19-30-32(20-26(24)12-11-23(2)42)41(4)36(38-30)37(16-8-17-37)39-35(43)27-13-14-29-31(21-27)40(3)34(28-15-18-44-22-28)33(29)25-9-6-7-10-25/h11-15,18-22,25H,5-10,16-17H2,1-4H3,(H,39,43)/b12-11+.
What are the key properties of 3-cyclopentyl-N-[1-[5-ethyl-1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(furan-3-yl)-1-methylindole-6-carboxamide?
3-cyclopentyl-N-[1-[5-ethyl-1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(furan-3-yl)-1-methylindole-6-carboxamide has a molecular weight of 588.75 g/mol, XLogP of 7.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-N-[1-[5-ethyl-1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(furan-3-yl)-1-methylindole-6-carboxamide is sourced from PubChem (CID 88976455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).