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

C25H22BrN3O2 — CID 17004943

IUPAC4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccc(N2CC(c3nc4ccccc4n3Cc3cccc(Br)c3)CC2=O)cc1
InChIInChI=1S/C25H22BrN3O2/c1-31-21-11-9-20(10-12-21)28-16-18(14-24(28)30)25-27-22-7-2-3-8-23(22)29(25)15-17-5-4-6-19(26)13-17/h2-13,18H,14-16H2,1H3
InChIKeyNVTMJHFOFJKITE-UHFFFAOYSA-N
MW476.37 g/mol
LogP5.38
Rot. Bonds5

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

4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one (PubChem CID 17004943) has the molecular formula C25H22BrN3O2 and a molecular weight of 476.37 g/mol. Its IUPAC name is 4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
PubChem CID17004943
Molecular FormulaC25H22BrN3O2
Molecular Weight476.37 g/mol
Exact Mass475.09
IUPAC Name4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccc(N2CC(c3nc4ccccc4n3Cc3cccc(Br)c3)CC2=O)cc1
InChIInChI=1S/C25H22BrN3O2/c1-31-21-11-9-20(10-12-21)28-16-18(14-24(28)30)25-27-22-7-2-3-8-23(22)29(25)15-17-5-4-6-19(26)13-17/h2-13,18H,14-16H2,1H3
InChIKeyNVTMJHFOFJKITE-UHFFFAOYSA-N
XLogP5.38
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.37
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1-benzylbenzimidazol-2-yl)-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 4242932
(4S)-1-(4-methoxyphenyl)-4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40792530
4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 17003652
(4S)-1-(4-ethylphenyl)-4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 35180053
(4S)-4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 7011791
(4R)-1-(4-methoxyphenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40812436
(4S)-1-(4-methoxyphenyl)-4-[1-(naphthalen-1-ylmethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 40836176
1-(3-chlorophenyl)-4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004120
1-(1,3-benzodioxol-5-yl)-4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16964911
1-(4-bromophenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004751
(4S)-1-(4-methylphenyl)-4-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40728245
(4R)-4-[1-(2-methoxyethyl)benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 40841127

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one?
The IUPAC name of 4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one (CID 17004943) is 4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one is COc1ccc(N2CC(c3nc4ccccc4n3Cc3cccc(Br)c3)CC2=O)cc1.
What is the InChIKey of 4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one?
The InChIKey is NVTMJHFOFJKITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O2/c1-31-21-11-9-20(10-12-21)28-16-18(14-24(28)30)25-27-22-7-2-3-8-23(22)29(25)15-17-5-4-6-19(26)13-17/h2-13,18H,14-16H2,1H3.
What are the key properties of 4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one?
4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 476.37 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 17004943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).