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

C29H25ClN2O5 — CID 108686378

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

(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108686378) has the molecular formula C29H25ClN2O5 and a molecular weight of 516.98 g/mol. Its IUPAC name is (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
• PubChem CID: 108686378
• Molecular Formula: C29H25ClN2O5
• Molecular Weight: 516.98 g/mol
• Exact Mass: 516.15
• IUPAC Name: (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
• SMILES: COc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C)cc(Cl)c3OC)C2c2c(C)[nH]c3ccccc23)c1
• InChI: InChI=1S/C29H25ClN2O5/c1-15-12-20(28(37-4)21(30)13-15)26(33)24-25(23-16(2)31-22-11-6-5-10-19(22)23)32(29(35)27(24)34)17-8-7-9-18(14-17)36-3/h5-14,25,31,33H,1-4H3/b26-24+
• InChIKey: PZSWUWIZTVDQMF-SHHOIMCASA-N
• XLogP: 6.08
• TPSA: 91.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.98
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione (CID 108686378) is (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione is COc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C)cc(Cl)c3OC)C2c2c(C)[nH]c3ccccc23)c1.

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

The InChIKey is PZSWUWIZTVDQMF-SHHOIMCASA-N. The full InChI is InChI=1S/C29H25ClN2O5/c1-15-12-20(28(37-4)21(30)13-15)26(33)24-25(23-16(2)31-22-11-6-5-10-19(22)23)32(29(35)27(24)34)17-8-7-9-18(14-17)36-3/h5-14,25,31,33H,1-4H3/b26-24+.

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

(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 516.98 g/mol, XLogP of 6.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108686378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).