3-(4,4-difluorocyclohexyl)-2-(furan-3-yl)-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide

C36H36F2N4O3 — CID 88976498

IUPAC3-(4,4-difluorocyclohexyl)-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)CC6)c(-c6ccoc6)n(C)c5c4)CCC3)n(C)c2c1
InChIInChI=1S/C36H36F2N4O3/c1-22(43)5-6-23-7-10-28-30(19-23)42(3)34(39-28)35(14-4-15-35)40-33(44)25-8-9-27-29(20-25)41(2)32(26-13-18-45-21-26)31(27)24-11-16-36(37,38)17-12-24/h5-10,13,18-21,24H,4,11-12,14-17H2,1-3H3,(H,40,44)/b6-5+
InChIKeyKRWIMZOXWKLNBI-AATRIKPKSA-N
MW610.71 g/mol
LogP8.03
Rot. Bonds7

About 3-(4,4-difluorocyclohexyl)-2-(furan-3-yl)-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide

3-(4,4-difluorocyclohexyl)-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 88976498) has the molecular formula C36H36F2N4O3 and a molecular weight of 610.71 g/mol. Its IUPAC name is 3-(4,4-difluorocyclohexyl)-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-(4,4-difluorocyclohexyl)-2-(furan-3-yl)-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide
PubChem CID88976498
Molecular FormulaC36H36F2N4O3
Molecular Weight610.71 g/mol
Exact Mass610.28
IUPAC Name3-(4,4-difluorocyclohexyl)-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)CC6)c(-c6ccoc6)n(C)c5c4)CCC3)n(C)c2c1
InChIInChI=1S/C36H36F2N4O3/c1-22(43)5-6-23-7-10-28-30(19-23)42(3)34(39-28)35(14-4-15-35)40-33(44)25-8-9-27-29(20-25)41(2)32(26-13-18-45-21-26)31(27)24-11-16-36(37,38)17-12-24/h5-10,13,18-21,24H,4,11-12,14-17H2,1-3H3,(H,40,44)/b6-5+
InChIKeyKRWIMZOXWKLNBI-AATRIKPKSA-N
XLogP8.03
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.71
LogP ≤ 58.03
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-(4,4-difluorocyclohexyl)-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-(4,4-difluorocyclohexyl)-2-(furan-3-yl)-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide (CID 88976498) is 3-(4,4-difluorocyclohexyl)-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-(4,4-difluorocyclohexyl)-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-(4,4-difluorocyclohexyl)-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)CC6)c(-c6ccoc6)n(C)c5c4)CCC3)n(C)c2c1.
What is the InChIKey of 3-(4,4-difluorocyclohexyl)-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 KRWIMZOXWKLNBI-AATRIKPKSA-N. The full InChI is InChI=1S/C36H36F2N4O3/c1-22(43)5-6-23-7-10-28-30(19-23)42(3)34(39-28)35(14-4-15-35)40-33(44)25-8-9-27-29(20-25)41(2)32(26-13-18-45-21-26)31(27)24-11-16-36(37,38)17-12-24/h5-10,13,18-21,24H,4,11-12,14-17H2,1-3H3,(H,40,44)/b6-5+.
What are the key properties of 3-(4,4-difluorocyclohexyl)-2-(furan-3-yl)-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide?
3-(4,4-difluorocyclohexyl)-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 610.71 g/mol, XLogP of 8.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluorocyclohexyl)-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 88976498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).