3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-5-one

C29H22BrN3O6 — CID 108701688

About 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-5-one

3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-5-one (PubChem CID 108701688) has the molecular formula C29H22BrN3O6 and a molecular weight of 588.41 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-5-one
• PubChem CID: 108701688
• Molecular Formula: C29H22BrN3O6
• Molecular Weight: 588.41 g/mol
• Exact Mass: 587.07
• IUPAC Name: 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-5-one
• SMILES: COc1ccc(C2C(C(=O)c3cc4cc(Br)ccc4o3)=C(O)C(=O)N2c2nc3ccc(C)cc3[nH]2)cc1OC
• InChI: InChI=1S/C29H22BrN3O6/c1-14-4-7-18-19(10-14)32-29(31-18)33-25(15-5-8-21(37-2)22(12-15)38-3)24(27(35)28(33)36)26(34)23-13-16-11-17(30)6-9-20(16)39-23/h4-13,25,35H,1-3H3,(H,31,32)
• InChIKey: JYLZHWOLSHACJT-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 117.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.41
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-5-one?

The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-5-one (CID 108701688) is 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-5-one.

What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-5-one?

The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-5-one is COc1ccc(C2C(C(=O)c3cc4cc(Br)ccc4o3)=C(O)C(=O)N2c2nc3ccc(C)cc3[nH]2)cc1OC.

What is the InChIKey of 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-5-one?

The InChIKey is JYLZHWOLSHACJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22BrN3O6/c1-14-4-7-18-19(10-14)32-29(31-18)33-25(15-5-8-21(37-2)22(12-15)38-3)24(27(35)28(33)36)26(34)23-13-16-11-17(30)6-9-20(16)39-23/h4-13,25,35H,1-3H3,(H,31,32).

What are the key properties of 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-5-one?

3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-5-one has a molecular weight of 588.41 g/mol, XLogP of 6.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 108701688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).