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

C29H25ClN2O4 — CID 108686794

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

(4E)-1-(4-chlorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108686794) has the molecular formula C29H25ClN2O4 and a molecular weight of 500.98 g/mol. Its IUPAC name is (4E)-1-(4-chlorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(4-chlorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
• PubChem CID: 108686794
• Molecular Formula: C29H25ClN2O4
• Molecular Weight: 500.98 g/mol
• Exact Mass: 500.15
• IUPAC Name: (4E)-1-(4-chlorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(Cl)cc3)C2c2c(C)[nH]c3ccccc23)cc1C
• InChI: InChI=1S/C29H25ClN2O4/c1-4-36-23-14-9-18(15-16(23)2)27(33)25-26(24-17(3)31-22-8-6-5-7-21(22)24)32(29(35)28(25)34)20-12-10-19(30)11-13-20/h5-15,26,31,33H,4H2,1-3H3/b27-25+
• InChIKey: RUKKPVSPFMLCAF-IMVLJIQESA-N
• XLogP: 6.46
• TPSA: 82.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.98
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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)-1-(4-chlorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(4-chlorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione (CID 108686794) is (4E)-1-(4-chlorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(4-chlorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(Cl)cc3)C2c2c(C)[nH]c3ccccc23)cc1C.

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

The InChIKey is RUKKPVSPFMLCAF-IMVLJIQESA-N. The full InChI is InChI=1S/C29H25ClN2O4/c1-4-36-23-14-9-18(15-16(23)2)27(33)25-26(24-17(3)31-22-8-6-5-7-21(22)24)32(29(35)28(25)34)20-12-10-19(30)11-13-20/h5-15,26,31,33H,4H2,1-3H3/b27-25+.

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

(4E)-1-(4-chlorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 500.98 g/mol, XLogP of 6.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(4-chlorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108686794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).