1-(3H-benzimidazol-5-yl)-2-(5-bromo-2-fluorophenyl)-4-methoxy-3-methyl-2H-pyrrol-5-one

C19H15BrFN3O2 — CID 53379985

IUPAC1-(3H-benzimidazol-5-yl)-2-(5-bromo-2-fluorophenyl)-4-methoxy-3-methyl-2H-pyrrol-5-one
SMILESCOC1=C(C)C(c2cc(Br)ccc2F)N(c2ccc3nc[nH]c3c2)C1=O
InChIInChI=1S/C19H15BrFN3O2/c1-10-17(13-7-11(20)3-5-14(13)21)24(19(25)18(10)26-2)12-4-6-15-16(8-12)23-9-22-15/h3-9,17H,1-2H3,(H,22,23)
InChIKeyYKQPQRBLSXJUSH-UHFFFAOYSA-N
MW416.25 g/mol
LogP4.47
Rot. Bonds3

About 1-(3H-benzimidazol-5-yl)-2-(5-bromo-2-fluorophenyl)-4-methoxy-3-methyl-2H-pyrrol-5-one

1-(3H-benzimidazol-5-yl)-2-(5-bromo-2-fluorophenyl)-4-methoxy-3-methyl-2H-pyrrol-5-one (PubChem CID 53379985) has the molecular formula C19H15BrFN3O2 and a molecular weight of 416.25 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-2-(5-bromo-2-fluorophenyl)-4-methoxy-3-methyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-2-(5-bromo-2-fluorophenyl)-4-methoxy-3-methyl-2H-pyrrol-5-one
PubChem CID53379985
Molecular FormulaC19H15BrFN3O2
Molecular Weight416.25 g/mol
Exact Mass415.03
IUPAC Name1-(3H-benzimidazol-5-yl)-2-(5-bromo-2-fluorophenyl)-4-methoxy-3-methyl-2H-pyrrol-5-one
SMILESCOC1=C(C)C(c2cc(Br)ccc2F)N(c2ccc3nc[nH]c3c2)C1=O
InChIInChI=1S/C19H15BrFN3O2/c1-10-17(13-7-11(20)3-5-14(13)21)24(19(25)18(10)26-2)12-4-6-15-16(8-12)23-9-22-15/h3-9,17H,1-2H3,(H,22,23)
InChIKeyYKQPQRBLSXJUSH-UHFFFAOYSA-N
XLogP4.47
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.25
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3H-benzimidazol-5-yl)-2-(5-bromo-2-fluorophenyl)-4-methoxy-3-methyl-2H-pyrrol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-2-(5-bromo-2-fluorophenyl)-4-methoxy-3-methyl-2H-pyrrol-5-one?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-2-(5-bromo-2-fluorophenyl)-4-methoxy-3-methyl-2H-pyrrol-5-one (CID 53379985) is 1-(3H-benzimidazol-5-yl)-2-(5-bromo-2-fluorophenyl)-4-methoxy-3-methyl-2H-pyrrol-5-one.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-2-(5-bromo-2-fluorophenyl)-4-methoxy-3-methyl-2H-pyrrol-5-one?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-2-(5-bromo-2-fluorophenyl)-4-methoxy-3-methyl-2H-pyrrol-5-one is COC1=C(C)C(c2cc(Br)ccc2F)N(c2ccc3nc[nH]c3c2)C1=O.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-2-(5-bromo-2-fluorophenyl)-4-methoxy-3-methyl-2H-pyrrol-5-one?
The InChIKey is YKQPQRBLSXJUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrFN3O2/c1-10-17(13-7-11(20)3-5-14(13)21)24(19(25)18(10)26-2)12-4-6-15-16(8-12)23-9-22-15/h3-9,17H,1-2H3,(H,22,23).
What are the key properties of 1-(3H-benzimidazol-5-yl)-2-(5-bromo-2-fluorophenyl)-4-methoxy-3-methyl-2H-pyrrol-5-one?
1-(3H-benzimidazol-5-yl)-2-(5-bromo-2-fluorophenyl)-4-methoxy-3-methyl-2H-pyrrol-5-one has a molecular weight of 416.25 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-2-(5-bromo-2-fluorophenyl)-4-methoxy-3-methyl-2H-pyrrol-5-one is sourced from PubChem (CID 53379985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).