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

C26H28N2O4 — CID 108661230

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

(4E)-1-butyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108661230) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is (4E)-1-butyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-butyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
• PubChem CID: 108661230
• Molecular Formula: C26H28N2O4
• Molecular Weight: 432.52 g/mol
• Exact Mass: 432.20
• IUPAC Name: (4E)-1-butyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
• SMILES: CCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)C1c1c(C)[nH]c2ccccc12
• InChI: InChI=1S/C26H28N2O4/c1-5-6-13-28-23(21-16(3)27-19-10-8-7-9-18(19)21)22(25(30)26(28)31)24(29)17-11-12-20(32-4)15(2)14-17/h7-12,14,23,27,29H,5-6,13H2,1-4H3/b24-22+
• InChIKey: QPNDYVDOALMQJY-ZNTNEXAZSA-N
• XLogP: 5.02
• TPSA: 82.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.52
LogP ≤ 5	5.02
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-butyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-butyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione (CID 108661230) is (4E)-1-butyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-butyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)C1c1c(C)[nH]c2ccccc12.

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

The InChIKey is QPNDYVDOALMQJY-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-5-6-13-28-23(21-16(3)27-19-10-8-7-9-18(19)21)22(25(30)26(28)31)24(29)17-11-12-20(32-4)15(2)14-17/h7-12,14,23,27,29H,5-6,13H2,1-4H3/b24-22+.

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

(4E)-1-butyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 432.52 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-butyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108661230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).