3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)-2H-pyrrol-5-one

C30H25BrN2O4 — CID 108669875

About 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)-2H-pyrrol-5-one

3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)-2H-pyrrol-5-one (PubChem CID 108669875) has the molecular formula C30H25BrN2O4 and a molecular weight of 557.44 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)-2H-pyrrol-5-one
• PubChem CID: 108669875
• Molecular Formula: C30H25BrN2O4
• Molecular Weight: 557.44 g/mol
• Exact Mass: 556.10
• IUPAC Name: 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)-2H-pyrrol-5-one
• SMILES: Cc1cccc(C2C(C(=O)c3cc4cc(Br)ccc4o3)=C(O)C(=O)N2c2ccc(N3CCCC3)cc2)c1
• InChI: InChI=1S/C30H25BrN2O4/c1-18-5-4-6-19(15-18)27-26(28(34)25-17-20-16-21(31)7-12-24(20)37-25)29(35)30(36)33(27)23-10-8-22(9-11-23)32-13-2-3-14-32/h4-12,15-17,27,35H,2-3,13-14H2,1H3
• InChIKey: IKNAKKUDOLVBFQ-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 73.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.44
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)-2H-pyrrol-5-one?

The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)-2H-pyrrol-5-one (CID 108669875) is 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)-2H-pyrrol-5-one.

What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)-2H-pyrrol-5-one?

The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)-2H-pyrrol-5-one is Cc1cccc(C2C(C(=O)c3cc4cc(Br)ccc4o3)=C(O)C(=O)N2c2ccc(N3CCCC3)cc2)c1.

What is the InChIKey of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)-2H-pyrrol-5-one?

The InChIKey is IKNAKKUDOLVBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BrN2O4/c1-18-5-4-6-19(15-18)27-26(28(34)25-17-20-16-21(31)7-12-24(20)37-25)29(35)30(36)33(27)23-10-8-22(9-11-23)32-13-2-3-14-32/h4-12,15-17,27,35H,2-3,13-14H2,1H3.

What are the key properties of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)-2H-pyrrol-5-one?

3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)-2H-pyrrol-5-one has a molecular weight of 557.44 g/mol, XLogP of 6.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108669875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).