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

C32H32N2O4 — CID 108686482

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

(4E)-1-(4-ethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108686482) has the molecular formula C32H32N2O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is (4E)-1-(4-ethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(4-ethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
• PubChem CID: 108686482
• Molecular Formula: C32H32N2O4
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.24
• IUPAC Name: (4E)-1-(4-ethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
• SMILES: CCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OCC(C)C)c3)C2c2c(C)[nH]c3ccccc23)cc1
• InChI: InChI=1S/C32H32N2O4/c1-5-21-13-15-23(16-14-21)34-29(27-20(4)33-26-12-7-6-11-25(26)27)28(31(36)32(34)37)30(35)22-9-8-10-24(17-22)38-18-19(2)3/h6-17,19,29,33,35H,5,18H2,1-4H3/b30-28+
• InChIKey: SUVZURDZXVVOQF-SJCQXOIGSA-N
• XLogP: 6.70
• TPSA: 82.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	6.70
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)-1-(4-ethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(4-ethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione (CID 108686482) is (4E)-1-(4-ethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(4-ethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione is CCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OCC(C)C)c3)C2c2c(C)[nH]c3ccccc23)cc1.

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

The InChIKey is SUVZURDZXVVOQF-SJCQXOIGSA-N. The full InChI is InChI=1S/C32H32N2O4/c1-5-21-13-15-23(16-14-21)34-29(27-20(4)33-26-12-7-6-11-25(26)27)28(31(36)32(34)37)30(35)22-9-8-10-24(17-22)38-18-19(2)3/h6-17,19,29,33,35H,5,18H2,1-4H3/b30-28+.

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

(4E)-1-(4-ethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 508.62 g/mol, XLogP of 6.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(4-ethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108686482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).