4-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one

C25H22BrN3O — CID 17004024

IUPAC4-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
SMILESCc1cccc(N2CC(c3nc4ccccc4n3Cc3ccc(Br)cc3)CC2=O)c1
InChIInChI=1S/C25H22BrN3O/c1-17-5-4-6-21(13-17)28-16-19(14-24(28)30)25-27-22-7-2-3-8-23(22)29(25)15-18-9-11-20(26)12-10-18/h2-13,19H,14-16H2,1H3
InChIKeyKIMHNTFPRLYRBL-UHFFFAOYSA-N
MW460.38 g/mol
LogP5.68
Rot. Bonds4

About 4-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one

4-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one (PubChem CID 17004024) has the molecular formula C25H22BrN3O and a molecular weight of 460.38 g/mol. Its IUPAC name is 4-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
PubChem CID17004024
Molecular FormulaC25H22BrN3O
Molecular Weight460.38 g/mol
Exact Mass459.09
IUPAC Name4-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
SMILESCc1cccc(N2CC(c3nc4ccccc4n3Cc3ccc(Br)cc3)CC2=O)c1
InChIInChI=1S/C25H22BrN3O/c1-17-5-4-6-21(13-17)28-16-19(14-24(28)30)25-27-22-7-2-3-8-23(22)29(25)15-18-9-11-20(26)12-10-18/h2-13,19H,14-16H2,1H3
InChIKeyKIMHNTFPRLYRBL-UHFFFAOYSA-N
XLogP5.68
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.38
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-(1-benzylbenzimidazol-2-yl)-1-(3-methylphenyl)pyrrolidin-2-one
CID 40504936
(4S)-1-(3-methylphenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 7010817
(4S)-4-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 40698833
1-(3,5-dimethylphenyl)-4-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 4754257
(4S)-1-(3,5-dimethylphenyl)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40513720
4-(1-benzylbenzimidazol-2-yl)-1-(3,5-dimethylphenyl)pyrrolidin-2-one
CID 4754232
(4R)-1-(4-methylphenyl)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40504930
1-(4-bromophenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004697
(4R)-1-(3-methoxyphenyl)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 7011033
(4S)-1-(3-methoxyphenyl)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 7011032
(4S)-1-(4-methylphenyl)-4-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40728245
1-(3-methylphenyl)-4-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 4754427

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one (CID 17004024) is 4-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one is Cc1cccc(N2CC(c3nc4ccccc4n3Cc3ccc(Br)cc3)CC2=O)c1.
What is the InChIKey of 4-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one?
The InChIKey is KIMHNTFPRLYRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O/c1-17-5-4-6-21(13-17)28-16-19(14-24(28)30)25-27-22-7-2-3-8-23(22)29(25)15-18-9-11-20(26)12-10-18/h2-13,19H,14-16H2,1H3.
What are the key properties of 4-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one?
4-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one has a molecular weight of 460.38 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 17004024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).