(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione

C28H24N2O4 — CID 108595063

About (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione

(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108595063) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108595063
• Molecular Formula: C28H24N2O4
• Molecular Weight: 452.51 g/mol
• Exact Mass: 452.17
• IUPAC Name: (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(C2/C(=C(/O)c3c[nH]c4ccccc34)C(=O)C(=O)N2c2ccccc2C)cc1
• InChI: InChI=1S/C28H24N2O4/c1-3-34-19-14-12-18(13-15-19)25-24(26(31)21-16-29-22-10-6-5-9-20(21)22)27(32)28(33)30(25)23-11-7-4-8-17(23)2/h4-16,25,29,31H,3H2,1-2H3/b26-24-
• InChIKey: LUDYKNUKCPMDOY-LCUIJRPUSA-N
• XLogP: 5.50
• TPSA: 82.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.51
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
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 (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108595063) is (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione is CCOc1ccc(C2/C(=C(/O)c3c[nH]c4ccccc34)C(=O)C(=O)N2c2ccccc2C)cc1.

What is the InChIKey of (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione?

The InChIKey is LUDYKNUKCPMDOY-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H24N2O4/c1-3-34-19-14-12-18(13-15-19)25-24(26(31)21-16-29-22-10-6-5-9-20(21)22)27(32)28(33)30(25)23-11-7-4-8-17(23)2/h4-16,25,29,31H,3H2,1-2H3/b26-24-.

What are the key properties of (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione?

(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 452.51 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108595063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).