3-(3,3-difluorocyclopentyl)-2-(furan-3-yl)-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide

C35H34F2N4O3 — CID 88976495

IUPAC3-(3,3-difluorocyclopentyl)-2-(furan-3-yl)-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide
SMILESCC(=O)/C=C/c1ccc2nc(C3(NC(=O)c4ccc5c(C6CCC(F)(F)C6)c(-c6ccoc6)n(C)c5c4)CCC3)n(C)c2c1
InChIInChI=1S/C35H34F2N4O3/c1-21(42)5-6-22-7-10-27-29(17-22)41(3)33(38-27)34(13-4-14-34)39-32(43)23-8-9-26-28(18-23)40(2)31(25-12-16-44-20-25)30(26)24-11-15-35(36,37)19-24/h5-10,12,16-18,20,24H,4,11,13-15,19H2,1-3H3,(H,39,43)/b6-5+
InChIKeyPFSYXWRKNDQQNU-AATRIKPKSA-N
MW596.68 g/mol
LogP7.64
Rot. Bonds7

About 3-(3,3-difluorocyclopentyl)-2-(furan-3-yl)-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide

3-(3,3-difluorocyclopentyl)-2-(furan-3-yl)-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide (PubChem CID 88976495) has the molecular formula C35H34F2N4O3 and a molecular weight of 596.68 g/mol. Its IUPAC name is 3-(3,3-difluorocyclopentyl)-2-(furan-3-yl)-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide.

Molecular Properties

Compound Name3-(3,3-difluorocyclopentyl)-2-(furan-3-yl)-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide
PubChem CID88976495
Molecular FormulaC35H34F2N4O3
Molecular Weight596.68 g/mol
Exact Mass596.26
IUPAC Name3-(3,3-difluorocyclopentyl)-2-(furan-3-yl)-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide
SMILESCC(=O)/C=C/c1ccc2nc(C3(NC(=O)c4ccc5c(C6CCC(F)(F)C6)c(-c6ccoc6)n(C)c5c4)CCC3)n(C)c2c1
InChIInChI=1S/C35H34F2N4O3/c1-21(42)5-6-22-7-10-27-29(17-22)41(3)33(38-27)34(13-4-14-34)39-32(43)23-8-9-26-28(18-23)40(2)31(25-12-16-44-20-25)30(26)24-11-15-35(36,37)19-24/h5-10,12,16-18,20,24H,4,11,13-15,19H2,1-3H3,(H,39,43)/b6-5+
InChIKeyPFSYXWRKNDQQNU-AATRIKPKSA-N
XLogP7.64
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.68
LogP ≤ 57.64
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-(3,3-difluorocyclopentyl)-2-(furan-3-yl)-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide?
The IUPAC name of 3-(3,3-difluorocyclopentyl)-2-(furan-3-yl)-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide (CID 88976495) is 3-(3,3-difluorocyclopentyl)-2-(furan-3-yl)-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide.
What is the SMILES notation for 3-(3,3-difluorocyclopentyl)-2-(furan-3-yl)-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide?
The canonical SMILES for 3-(3,3-difluorocyclopentyl)-2-(furan-3-yl)-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide is CC(=O)/C=C/c1ccc2nc(C3(NC(=O)c4ccc5c(C6CCC(F)(F)C6)c(-c6ccoc6)n(C)c5c4)CCC3)n(C)c2c1.
What is the InChIKey of 3-(3,3-difluorocyclopentyl)-2-(furan-3-yl)-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide?
The InChIKey is PFSYXWRKNDQQNU-AATRIKPKSA-N. The full InChI is InChI=1S/C35H34F2N4O3/c1-21(42)5-6-22-7-10-27-29(17-22)41(3)33(38-27)34(13-4-14-34)39-32(43)23-8-9-26-28(18-23)40(2)31(25-12-16-44-20-25)30(26)24-11-15-35(36,37)19-24/h5-10,12,16-18,20,24H,4,11,13-15,19H2,1-3H3,(H,39,43)/b6-5+.
What are the key properties of 3-(3,3-difluorocyclopentyl)-2-(furan-3-yl)-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide?
3-(3,3-difluorocyclopentyl)-2-(furan-3-yl)-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide has a molecular weight of 596.68 g/mol, XLogP of 7.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluorocyclopentyl)-2-(furan-3-yl)-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide is sourced from PubChem (CID 88976495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).