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

C27H21FN2O4 — CID 108686336

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

(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108686336) has the molecular formula C27H21FN2O4 and a molecular weight of 456.47 g/mol. Its IUPAC name is (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
• PubChem CID: 108686336
• Molecular Formula: C27H21FN2O4
• Molecular Weight: 456.47 g/mol
• Exact Mass: 456.15
• IUPAC Name: (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
• SMILES: COc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)C2c2c(C)[nH]c3ccccc23)c1
• InChI: InChI=1S/C27H21FN2O4/c1-15-22(20-8-3-4-9-21(20)29-15)24-23(25(31)16-10-12-17(28)13-11-16)26(32)27(33)30(24)18-6-5-7-19(14-18)34-2/h3-14,24,29,31H,1-2H3/b25-23+
• InChIKey: ZITFCNABNCAQOC-WJTDDFOZSA-N
• XLogP: 5.25
• TPSA: 82.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.47
LogP ≤ 5	5.25
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)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione (CID 108686336) is (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione is COc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)C2c2c(C)[nH]c3ccccc23)c1.

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

The InChIKey is ZITFCNABNCAQOC-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H21FN2O4/c1-15-22(20-8-3-4-9-21(20)29-15)24-23(25(31)16-10-12-17(28)13-11-16)26(32)27(33)30(24)18-6-5-7-19(14-18)34-2/h3-14,24,29,31H,1-2H3/b25-23+.

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

(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 456.47 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108686336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).