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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Related Compounds

(E)-3-[4-[[1-[[1-cyclohexyl-2-[1-cyclopentyl-2-(3-furyl)benzimidazole-5-carbonyl]benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 46881991
2,4-Disubstituted-1,3-di-(5-amidino-2-benzoimidazolyl)-cyclobutane hydrochoride, 7'
CID 91898944
1-cyclohexyl-2-(3-furyl)-N-[(1S)-1-[(4-hydroxyphenyl)methyl]-2-methyl-propyl]benzimidazole-5-carboxamide
CID 490768
(1S,3R,12bS)-N,N-diethyl-10-(furan-2-yl)-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide
CID 44602085
1-benzyl-5-ethyl-N-[2-(furan-2-yl)ethyl]benzimidazol-2-amine
CID 168281815
N-[2-(2-furyl)ethyl]-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide
CID 22579491
1-cyclohexyl-2-(3-furyl)-N-pyrrolidin-3-yl-benzimidazole-5-carboxamide
CID 490810
N'-[3-[(2S)-3-amino-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-oxo-propyl]-1H-indol-5-yl]-N-methyl-oxamide
CID 491188
1-cyclohexyl-2-(3-furyl)-N-phenyl-benzimidazole-5-carboxamide
CID 490732
4-[4-[3-[[1-Cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]butanoylamino]phenyl]butanoic acid
CID 490799
Ethyl 3-[[3-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]pyrrolidine-1-carbonyl]amino]benzoate
CID 490829
2-[4-[[1-Cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]phenyl]propanoic acid
CID 490859

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).