1-[(1,4-dimethylindol-3-yl)methyl]-3-heptan-4-ylbenzimidazol-2-one

C25H31N3O — CID 123225968

IUPAC1-[(1,4-dimethylindol-3-yl)methyl]-3-heptan-4-ylbenzimidazol-2-one
SMILESCCCC(CCC)n1c(=O)n(Cc2cn(C)c3cccc(C)c23)c2ccccc21
InChIInChI=1S/C25H31N3O/c1-5-10-20(11-6-2)28-22-14-8-7-13-21(22)27(25(28)29)17-19-16-26(4)23-15-9-12-18(3)24(19)23/h7-9,12-16,20H,5-6,10-11,17H2,1-4H3
InChIKeyIMEOMBIBNPTWKM-UHFFFAOYSA-N
MW389.54 g/mol
LogP5.79
Rot. Bonds7

About 1-[(1,4-dimethylindol-3-yl)methyl]-3-heptan-4-ylbenzimidazol-2-one

1-[(1,4-dimethylindol-3-yl)methyl]-3-heptan-4-ylbenzimidazol-2-one (PubChem CID 123225968) has the molecular formula C25H31N3O and a molecular weight of 389.54 g/mol. Its IUPAC name is 1-[(1,4-dimethylindol-3-yl)methyl]-3-heptan-4-ylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[(1,4-dimethylindol-3-yl)methyl]-3-heptan-4-ylbenzimidazol-2-one
PubChem CID123225968
Molecular FormulaC25H31N3O
Molecular Weight389.54 g/mol
Exact Mass389.25
IUPAC Name1-[(1,4-dimethylindol-3-yl)methyl]-3-heptan-4-ylbenzimidazol-2-one
SMILESCCCC(CCC)n1c(=O)n(Cc2cn(C)c3cccc(C)c23)c2ccccc21
InChIInChI=1S/C25H31N3O/c1-5-10-20(11-6-2)28-22-14-8-7-13-21(22)27(25(28)29)17-19-16-26(4)23-15-9-12-18(3)24(19)23/h7-9,12-16,20H,5-6,10-11,17H2,1-4H3
InChIKeyIMEOMBIBNPTWKM-UHFFFAOYSA-N
XLogP5.79
TPSA31.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,4-dimethylindol-3-yl)methyl]-3-heptan-4-ylbenzimidazol-2-one?
The IUPAC name of 1-[(1,4-dimethylindol-3-yl)methyl]-3-heptan-4-ylbenzimidazol-2-one (CID 123225968) is 1-[(1,4-dimethylindol-3-yl)methyl]-3-heptan-4-ylbenzimidazol-2-one.
What is the SMILES notation for 1-[(1,4-dimethylindol-3-yl)methyl]-3-heptan-4-ylbenzimidazol-2-one?
The canonical SMILES for 1-[(1,4-dimethylindol-3-yl)methyl]-3-heptan-4-ylbenzimidazol-2-one is CCCC(CCC)n1c(=O)n(Cc2cn(C)c3cccc(C)c23)c2ccccc21.
What is the InChIKey of 1-[(1,4-dimethylindol-3-yl)methyl]-3-heptan-4-ylbenzimidazol-2-one?
The InChIKey is IMEOMBIBNPTWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O/c1-5-10-20(11-6-2)28-22-14-8-7-13-21(22)27(25(28)29)17-19-16-26(4)23-15-9-12-18(3)24(19)23/h7-9,12-16,20H,5-6,10-11,17H2,1-4H3.
What are the key properties of 1-[(1,4-dimethylindol-3-yl)methyl]-3-heptan-4-ylbenzimidazol-2-one?
1-[(1,4-dimethylindol-3-yl)methyl]-3-heptan-4-ylbenzimidazol-2-one has a molecular weight of 389.54 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,4-dimethylindol-3-yl)methyl]-3-heptan-4-ylbenzimidazol-2-one is sourced from PubChem (CID 123225968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).