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

C27H22N2O3 — CID 108651206

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

(4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108651206) has the molecular formula C27H22N2O3 and a molecular weight of 422.48 g/mol. Its IUPAC name is (4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108651206
• Molecular Formula: C27H22N2O3
• Molecular Weight: 422.48 g/mol
• Exact Mass: 422.16
• IUPAC Name: (4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1ccccc1C1/C(=C(\O)c2c[nH]c3ccccc23)C(=O)C(=O)N1c1ccccc1C
• InChI: InChI=1S/C27H22N2O3/c1-16-9-3-5-11-18(16)24-23(25(30)20-15-28-21-13-7-6-12-19(20)21)26(31)27(32)29(24)22-14-8-4-10-17(22)2/h3-15,24,28,30H,1-2H3/b25-23+
• InChIKey: QQZDTXNILSGNIZ-WJTDDFOZSA-N
• XLogP: 5.41
• TPSA: 73.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.48
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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)-4-[hydroxy(1H-indol-3-yl)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione (CID 108651206) is (4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione is Cc1ccccc1C1/C(=C(\O)c2c[nH]c3ccccc23)C(=O)C(=O)N1c1ccccc1C.

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

The InChIKey is QQZDTXNILSGNIZ-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H22N2O3/c1-16-9-3-5-11-18(16)24-23(25(30)20-15-28-21-13-7-6-12-19(20)21)26(31)27(32)29(24)22-14-8-4-10-17(22)2/h3-15,24,28,30H,1-2H3/b25-23+.

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

(4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 422.48 g/mol, XLogP of 5.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108651206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).