(4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione

C28H24N2O4 — CID 108606338

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

(4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108606338) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is (4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108606338
• Molecular Formula: C28H24N2O4
• Molecular Weight: 452.51 g/mol
• Exact Mass: 452.17
• IUPAC Name: (4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccccc1CN1C(=O)C(=O)/C(=C(/O)c2c[nH]c3ccccc23)C1c1ccccc1C
• InChI: InChI=1S/C28H24N2O4/c1-17-9-3-5-11-19(17)25-24(26(31)21-15-29-22-13-7-6-12-20(21)22)27(32)28(33)30(25)16-18-10-4-8-14-23(18)34-2/h3-15,25,29,31H,16H2,1-2H3/b26-24+
• InChIKey: HENJMYWZOQUJPQ-SHHOIMCASA-N
• XLogP: 5.11
• 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	5.11
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 (4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108606338) is (4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione is COc1ccccc1CN1C(=O)C(=O)/C(=C(/O)c2c[nH]c3ccccc23)C1c1ccccc1C.

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

The InChIKey is HENJMYWZOQUJPQ-SHHOIMCASA-N. The full InChI is InChI=1S/C28H24N2O4/c1-17-9-3-5-11-19(17)25-24(26(31)21-15-29-22-13-7-6-12-20(21)22)27(32)28(33)30(25)16-18-10-4-8-14-23(18)34-2/h3-15,25,29,31H,16H2,1-2H3/b26-24+.

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

(4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 452.51 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108606338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).