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

C36H37FN4O3 — CID 88976490

IUPAC3-cyclopentyl-N-[1-[1-(2-fluoroethyl)-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(furan-3-yl)-1-methylindole-6-carboxamide
SMILESCC(=O)/C=C/c1ccc2nc(C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ccoc6)n(C)c5c4)CCC3)n(CCF)c2c1
InChIInChI=1S/C36H37FN4O3/c1-23(42)8-9-24-10-13-29-31(20-24)41(18-17-37)35(38-29)36(15-5-16-36)39-34(43)26-11-12-28-30(21-26)40(2)33(27-14-19-44-22-27)32(28)25-6-3-4-7-25/h8-14,19-22,25H,3-7,15-18H2,1-2H3,(H,39,43)/b9-8+
InChIKeySMSZYYVGKPIWQQ-CMDGGOBGSA-N
MW592.72 g/mol
LogP7.83
Rot. Bonds9

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

3-cyclopentyl-N-[1-[1-(2-fluoroethyl)-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(furan-3-yl)-1-methylindole-6-carboxamide (PubChem CID 88976490) has the molecular formula C36H37FN4O3 and a molecular weight of 592.72 g/mol. Its IUPAC name is 3-cyclopentyl-N-[1-[1-(2-fluoroethyl)-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-[1-(2-fluoroethyl)-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(furan-3-yl)-1-methylindole-6-carboxamide
PubChem CID88976490
Molecular FormulaC36H37FN4O3
Molecular Weight592.72 g/mol
Exact Mass592.28
IUPAC Name3-cyclopentyl-N-[1-[1-(2-fluoroethyl)-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(furan-3-yl)-1-methylindole-6-carboxamide
SMILESCC(=O)/C=C/c1ccc2nc(C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ccoc6)n(C)c5c4)CCC3)n(CCF)c2c1
InChIInChI=1S/C36H37FN4O3/c1-23(42)8-9-24-10-13-29-31(20-24)41(18-17-37)35(38-29)36(15-5-16-36)39-34(43)26-11-12-28-30(21-26)40(2)33(27-14-19-44-22-27)32(28)25-6-3-4-7-25/h8-14,19-22,25H,3-7,15-18H2,1-2H3,(H,39,43)/b9-8+
InChIKeySMSZYYVGKPIWQQ-CMDGGOBGSA-N
XLogP7.83
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.72
LogP ≤ 57.83
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-[1-(2-fluoroethyl)-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-[1-(2-fluoroethyl)-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(furan-3-yl)-1-methylindole-6-carboxamide (CID 88976490) is 3-cyclopentyl-N-[1-[1-(2-fluoroethyl)-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-[1-(2-fluoroethyl)-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-[1-(2-fluoroethyl)-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(furan-3-yl)-1-methylindole-6-carboxamide is CC(=O)/C=C/c1ccc2nc(C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ccoc6)n(C)c5c4)CCC3)n(CCF)c2c1.
What is the InChIKey of 3-cyclopentyl-N-[1-[1-(2-fluoroethyl)-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(furan-3-yl)-1-methylindole-6-carboxamide?
The InChIKey is SMSZYYVGKPIWQQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C36H37FN4O3/c1-23(42)8-9-24-10-13-29-31(20-24)41(18-17-37)35(38-29)36(15-5-16-36)39-34(43)26-11-12-28-30(21-26)40(2)33(27-14-19-44-22-27)32(28)25-6-3-4-7-25/h8-14,19-22,25H,3-7,15-18H2,1-2H3,(H,39,43)/b9-8+.
What are the key properties of 3-cyclopentyl-N-[1-[1-(2-fluoroethyl)-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(furan-3-yl)-1-methylindole-6-carboxamide?
3-cyclopentyl-N-[1-[1-(2-fluoroethyl)-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(furan-3-yl)-1-methylindole-6-carboxamide has a molecular weight of 592.72 g/mol, XLogP of 7.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-N-[1-[1-(2-fluoroethyl)-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(furan-3-yl)-1-methylindole-6-carboxamide is sourced from PubChem (CID 88976490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).