(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione

C29H26N2O6 — CID 108686616

About (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione

(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108686616) has the molecular formula C29H26N2O6 and a molecular weight of 498.54 g/mol. Its IUPAC name is (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
• PubChem CID: 108686616
• Molecular Formula: C29H26N2O6
• Molecular Weight: 498.54 g/mol
• Exact Mass: 498.18
• IUPAC Name: (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3c(OC)cccc3OC)C2c2c(C)[nH]c3ccccc23)cc1
• InChI: InChI=1S/C29H26N2O6/c1-16-23(19-8-5-6-9-20(19)30-16)26-25(27(32)24-21(36-3)10-7-11-22(24)37-4)28(33)29(34)31(26)17-12-14-18(35-2)15-13-17/h5-15,26,30,32H,1-4H3/b27-25+
• InChIKey: KRRLHLQXAGQGFJ-IMVLJIQESA-N
• XLogP: 5.13
• TPSA: 101.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.54
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione (CID 108686616) is (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione is COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3c(OC)cccc3OC)C2c2c(C)[nH]c3ccccc23)cc1.

What is the InChIKey of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?

The InChIKey is KRRLHLQXAGQGFJ-IMVLJIQESA-N. The full InChI is InChI=1S/C29H26N2O6/c1-16-23(19-8-5-6-9-20(19)30-16)26-25(27(32)24-21(36-3)10-7-11-22(24)37-4)28(33)29(34)31(26)17-12-14-18(35-2)15-13-17/h5-15,26,30,32H,1-4H3/b27-25+.

What are the key properties of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?

(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 498.54 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108686616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).