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

C29H25FN2O5 — CID 108696405

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

(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108696405) has the molecular formula C29H25FN2O5 and a molecular weight of 500.53 g/mol. Its IUPAC name is (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
• PubChem CID: 108696405
• Molecular Formula: C29H25FN2O5
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.17
• IUPAC Name: (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(OC)c(/C(O)=C2\C(=O)C(=O)N(Cc3ccc(F)cc3)C2c2c(C)[nH]c3ccccc23)c1
• InChI: InChI=1S/C29H25FN2O5/c1-16-24(20-6-4-5-7-22(20)31-16)26-25(27(33)21-14-19(36-2)12-13-23(21)37-3)28(34)29(35)32(26)15-17-8-10-18(30)11-9-17/h4-14,26,31,33H,15H2,1-3H3/b27-25+
• InChIKey: FBKWSTRBOIGEGD-IMVLJIQESA-N
• XLogP: 5.25
• TPSA: 91.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	5.25
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-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione (CID 108696405) is (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione is COc1ccc(OC)c(/C(O)=C2\C(=O)C(=O)N(Cc3ccc(F)cc3)C2c2c(C)[nH]c3ccccc23)c1.

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

The InChIKey is FBKWSTRBOIGEGD-IMVLJIQESA-N. The full InChI is InChI=1S/C29H25FN2O5/c1-16-24(20-6-4-5-7-22(20)31-16)26-25(27(33)21-14-19(36-2)12-13-23(21)37-3)28(34)29(35)32(26)15-17-8-10-18(30)11-9-17/h4-14,26,31,33H,15H2,1-3H3/b27-25+.

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

(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 500.53 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108696405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).