1-(1,3-benzodioxol-5-yl)-4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one

C25H20BrN3O3 — CID 16964911

IUPAC1-(1,3-benzodioxol-5-yl)-4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESO=C1CC(c2nc3ccccc3n2Cc2cccc(Br)c2)CN1c1ccc2c(c1)OCO2
InChIInChI=1S/C25H20BrN3O3/c26-18-5-3-4-16(10-18)13-29-21-7-2-1-6-20(21)27-25(29)17-11-24(30)28(14-17)19-8-9-22-23(12-19)32-15-31-22/h1-10,12,17H,11,13-15H2
InChIKeyUQRCWCAPBBDEFE-UHFFFAOYSA-N
MW490.36 g/mol
LogP5.10
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one

1-(1,3-benzodioxol-5-yl)-4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 16964911) has the molecular formula C25H20BrN3O3 and a molecular weight of 490.36 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID16964911
Molecular FormulaC25H20BrN3O3
Molecular Weight490.36 g/mol
Exact Mass489.07
IUPAC Name1-(1,3-benzodioxol-5-yl)-4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESO=C1CC(c2nc3ccccc3n2Cc2cccc(Br)c2)CN1c1ccc2c(c1)OCO2
InChIInChI=1S/C25H20BrN3O3/c26-18-5-3-4-16(10-18)13-29-21-7-2-1-6-20(21)27-25(29)17-11-24(30)28(14-17)19-8-9-22-23(12-19)32-15-31-22/h1-10,12,17H,11,13-15H2
InChIKeyUQRCWCAPBBDEFE-UHFFFAOYSA-N
XLogP5.10
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.36
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1-benzylbenzimidazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
CID 16964735
1-(1,3-benzodioxol-5-yl)-4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16964916
4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 17004943
1-(1,3-benzodioxol-5-yl)-4-(1-prop-2-enylbenzimidazol-2-yl)pyrrolidin-2-one
CID 16964882
1-(1,3-benzodioxol-5-yl)-4-(1-propylbenzimidazol-2-yl)pyrrolidin-2-one
CID 16964878
4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(2,3-dimethylphenyl)pyrrolidin-2-one
CID 17002753
4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 17003652
4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-cyclopropylpyrrolidin-2-one
CID 16965073
1-(1,3-benzodioxol-5-yl)-4-[1-(2-naphthalen-1-yloxyethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 16964951
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(1-propylbenzimidazol-2-yl)pyrrolidin-2-one
CID 16964716
1-(1,3-benzodioxol-5-yl)-4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16964956
1-(3-bromophenyl)-4-(1-ethylbenzimidazol-2-yl)pyrrolidin-2-one
CID 19242612

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 16964911) is 1-(1,3-benzodioxol-5-yl)-4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one is O=C1CC(c2nc3ccccc3n2Cc2cccc(Br)c2)CN1c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is UQRCWCAPBBDEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN3O3/c26-18-5-3-4-16(10-18)13-29-21-7-2-1-6-20(21)27-25(29)17-11-24(30)28(14-17)19-8-9-22-23(12-19)32-15-31-22/h1-10,12,17H,11,13-15H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one?
1-(1,3-benzodioxol-5-yl)-4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 490.36 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 16964911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).