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

C26H24BrN3O — CID 17002753

IUPAC4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(2,3-dimethylphenyl)pyrrolidin-2-one
SMILESCc1cccc(N2CC(c3nc4ccccc4n3Cc3cccc(Br)c3)CC2=O)c1C
InChIInChI=1S/C26H24BrN3O/c1-17-7-5-12-23(18(17)2)29-16-20(14-25(29)31)26-28-22-10-3-4-11-24(22)30(26)15-19-8-6-9-21(27)13-19/h3-13,20H,14-16H2,1-2H3
InChIKeyYQTYCEPVXRIWPA-UHFFFAOYSA-N
MW474.40 g/mol
LogP5.98
Rot. Bonds4

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

4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(2,3-dimethylphenyl)pyrrolidin-2-one (PubChem CID 17002753) has the molecular formula C26H24BrN3O and a molecular weight of 474.40 g/mol. Its IUPAC name is 4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(2,3-dimethylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(2,3-dimethylphenyl)pyrrolidin-2-one
PubChem CID17002753
Molecular FormulaC26H24BrN3O
Molecular Weight474.40 g/mol
Exact Mass473.11
IUPAC Name4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(2,3-dimethylphenyl)pyrrolidin-2-one
SMILESCc1cccc(N2CC(c3nc4ccccc4n3Cc3cccc(Br)c3)CC2=O)c1C
InChIInChI=1S/C26H24BrN3O/c1-17-7-5-12-23(18(17)2)29-16-20(14-25(29)31)26-28-22-10-3-4-11-24(22)30(26)15-19-8-6-9-21(27)13-19/h3-13,20H,14-16H2,1-2H3
InChIKeyYQTYCEPVXRIWPA-UHFFFAOYSA-N
XLogP5.98
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.40
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 17003652
1-(2,3-dimethylphenyl)-4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 4753991
(4R)-4-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 35179994
1-(2,3-dimethylphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one
CID 4753961
(4R)-4-(1-butylbenzimidazol-2-yl)-1-(2,3-dimethylphenyl)pyrrolidin-2-one
CID 7080488
4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 17004943
(4R)-4-[1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 39116042
4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-cyclopropylpyrrolidin-2-one
CID 16965073
4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 3737057
1-(2,3-dimethylphenyl)-4-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17002765
1-(1,3-benzodioxol-5-yl)-4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16964911
(4S)-4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 25338479

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(2,3-dimethylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(2,3-dimethylphenyl)pyrrolidin-2-one (CID 17002753) is 4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(2,3-dimethylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(2,3-dimethylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(2,3-dimethylphenyl)pyrrolidin-2-one is Cc1cccc(N2CC(c3nc4ccccc4n3Cc3cccc(Br)c3)CC2=O)c1C.
What is the InChIKey of 4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(2,3-dimethylphenyl)pyrrolidin-2-one?
The InChIKey is YQTYCEPVXRIWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrN3O/c1-17-7-5-12-23(18(17)2)29-16-20(14-25(29)31)26-28-22-10-3-4-11-24(22)30(26)15-19-8-6-9-21(27)13-19/h3-13,20H,14-16H2,1-2H3.
What are the key properties of 4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(2,3-dimethylphenyl)pyrrolidin-2-one?
4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(2,3-dimethylphenyl)pyrrolidin-2-one has a molecular weight of 474.40 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(2,3-dimethylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 17002753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).