(4E)-1-(3,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione

C30H28N2O3 — CID 108683969

About (4E)-1-(3,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione

(4E)-1-(3,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108683969) has the molecular formula C30H28N2O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is (4E)-1-(3,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
• PubChem CID: 108683969
• Molecular Formula: C30H28N2O3
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.21
• IUPAC Name: (4E)-1-(3,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
• SMILES: CCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)cc(C)c3)C2c2cn(C)c3ccccc23)cc1
• InChI: InChI=1S/C30H28N2O3/c1-5-20-10-12-21(13-11-20)28(33)26-27(24-17-31(4)25-9-7-6-8-23(24)25)32(30(35)29(26)34)22-15-18(2)14-19(3)16-22/h6-17,27,33H,5H2,1-4H3/b28-26+
• InChIKey: VVUFCJULQGMMRR-BYCLXTJYSA-N
• XLogP: 5.98
• TPSA: 62.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
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-(3,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione (CID 108683969) is (4E)-1-(3,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(3,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(3,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione is CCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)cc(C)c3)C2c2cn(C)c3ccccc23)cc1.

What is the InChIKey of (4E)-1-(3,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?

The InChIKey is VVUFCJULQGMMRR-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H28N2O3/c1-5-20-10-12-21(13-11-20)28(33)26-27(24-17-31(4)25-9-7-6-8-23(24)25)32(30(35)29(26)34)22-15-18(2)14-19(3)16-22/h6-17,27,33H,5H2,1-4H3/b28-26+.

What are the key properties of (4E)-1-(3,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?

(4E)-1-(3,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 464.57 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(3,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108683969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).