4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one

C30H24N2O6 — CID 108686630

About 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one

4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one (PubChem CID 108686630) has the molecular formula C30H24N2O6 and a molecular weight of 508.53 g/mol. Its IUPAC name is 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one
• PubChem CID: 108686630
• Molecular Formula: C30H24N2O6
• Molecular Weight: 508.53 g/mol
• Exact Mass: 508.16
• IUPAC Name: 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one
• SMILES: COc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cccc(OC)c4o3)C2c2c(C)[nH]c3ccccc23)cc1
• InChI: InChI=1S/C30H24N2O6/c1-16-24(20-8-4-5-9-21(20)31-16)26-25(27(33)23-15-17-7-6-10-22(37-3)29(17)38-23)28(34)30(35)32(26)18-11-13-19(36-2)14-12-18/h4-15,26,31,34H,1-3H3
• InChIKey: PHQROQOHHGHGRY-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 105.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.53
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one?

The IUPAC name of 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one (CID 108686630) is 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one.

What is the SMILES notation for 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one?

The canonical SMILES for 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one is COc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cccc(OC)c4o3)C2c2c(C)[nH]c3ccccc23)cc1.

What is the InChIKey of 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one?

The InChIKey is PHQROQOHHGHGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O6/c1-16-24(20-8-4-5-9-21(20)31-16)26-25(27(33)23-15-17-7-6-10-22(37-3)29(17)38-23)28(34)30(35)32(26)18-11-13-19(36-2)14-12-18/h4-15,26,31,34H,1-3H3.

What are the key properties of 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one?

4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one has a molecular weight of 508.53 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 108686630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).