(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione

C27H20ClFN2O3 — CID 108696075

About (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione

(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108696075) has the molecular formula C27H20ClFN2O3 and a molecular weight of 474.92 g/mol. Its IUPAC name is (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
• PubChem CID: 108696075
• Molecular Formula: C27H20ClFN2O3
• Molecular Weight: 474.92 g/mol
• Exact Mass: 474.11
• IUPAC Name: (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
• SMILES: Cn1cc(C2/C(=C(\O)c3cccc(Cl)c3)C(=O)C(=O)N2Cc2ccc(F)cc2)c2ccccc21
• InChI: InChI=1S/C27H20ClFN2O3/c1-30-15-21(20-7-2-3-8-22(20)30)24-23(25(32)17-5-4-6-18(28)13-17)26(33)27(34)31(24)14-16-9-11-19(29)12-10-16/h2-13,15,24,32H,14H2,1H3/b25-23+
• InChIKey: RRCRQRLSEHALAJ-WJTDDFOZSA-N
• XLogP: 5.59
• TPSA: 62.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.92
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-chlorophenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione (CID 108696075) is (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione is Cn1cc(C2/C(=C(\O)c3cccc(Cl)c3)C(=O)C(=O)N2Cc2ccc(F)cc2)c2ccccc21.

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

The InChIKey is RRCRQRLSEHALAJ-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H20ClFN2O3/c1-30-15-21(20-7-2-3-8-22(20)30)24-23(25(32)17-5-4-6-18(28)13-17)26(33)27(34)31(24)14-16-9-11-19(29)12-10-16/h2-13,15,24,32H,14H2,1H3/b25-23+.

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

(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 474.92 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108696075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).