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

C28H24N2O4 — CID 108579102

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

(4E)-1-(3,4-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108579102) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is (4E)-1-(3,4-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3,4-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108579102
• Molecular Formula: C28H24N2O4
• Molecular Weight: 452.51 g/mol
• Exact Mass: 452.17
• IUPAC Name: (4E)-1-(3,4-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccccc1C1/C(=C(\O)c2c[nH]c3ccccc23)C(=O)C(=O)N1c1ccc(C)c(C)c1
• InChI: InChI=1S/C28H24N2O4/c1-16-12-13-18(14-17(16)2)30-25(20-9-5-7-11-23(20)34-3)24(27(32)28(30)33)26(31)21-15-29-22-10-6-4-8-19(21)22/h4-15,25,29,31H,1-3H3/b26-24+
• InChIKey: LIERMSLIZKJAHH-SHHOIMCASA-N
• XLogP: 5.42
• 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	452.51
LogP ≤ 5	5.42
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)-1-(3,4-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3,4-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (CID 108579102) is (4E)-1-(3,4-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(3,4-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccccc1C1/C(=C(\O)c2c[nH]c3ccccc23)C(=O)C(=O)N1c1ccc(C)c(C)c1.

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

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

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

(4E)-1-(3,4-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 452.51 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(3,4-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108579102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).