(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione

C33H34N2O4 — CID 108686390

About (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione

(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108686390) has the molecular formula C33H34N2O4 and a molecular weight of 522.65 g/mol. Its IUPAC name is (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
• PubChem CID: 108686390
• Molecular Formula: C33H34N2O4
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.25
• IUPAC Name: (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)cc(C)c3)C2c2c(C)[nH]c3ccccc23)cc1C(C)(C)C
• InChI: InChI=1S/C33H34N2O4/c1-18-14-19(2)16-22(15-18)35-29(27-20(3)34-25-11-9-8-10-23(25)27)28(31(37)32(35)38)30(36)21-12-13-26(39-7)24(17-21)33(4,5)6/h8-17,29,34,36H,1-7H3/b30-28+
• InChIKey: LSYGOADRBZQIDI-SJCQXOIGSA-N
• XLogP: 7.03
• TPSA: 82.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione (CID 108686390) is (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)cc(C)c3)C2c2c(C)[nH]c3ccccc23)cc1C(C)(C)C.

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

The InChIKey is LSYGOADRBZQIDI-SJCQXOIGSA-N. The full InChI is InChI=1S/C33H34N2O4/c1-18-14-19(2)16-22(15-18)35-29(27-20(3)34-25-11-9-8-10-23(25)27)28(31(37)32(35)38)30(36)21-12-13-26(39-7)24(17-21)33(4,5)6/h8-17,29,34,36H,1-7H3/b30-28+.

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

(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 522.65 g/mol, XLogP of 7.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108686390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).