(3E)-1-benzyl-3-(1H-indol-4-ylmethylidene)pyrrolidine-2,5-dione

• ChemBase ID: 225244
• Molecular Formular: C20H16N2O2
• Molecular Mass: 316.35324
• Monoisotopic Mass: 316.12117776
• SMILES: N1(C(=O)/C(=C/c2c3c([nH]cc3)ccc2)/CC1=O)Cc1ccccc1
• Canonical SMILES: O=C1C/C(=C\c2cccc3c2cc[nH]3)/C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C20H16N2O2/c23-19-12-16(11-15-7-4-8-18-17(15)9-10-21-18)20(24)22(19)13-14-5-2-1-3-6-14/h1-11,21H,12-13H2/b16-11+
• InChIKey: MHHJJOPOSOWAKS-LFIBNONCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-1-benzyl-3-(1H-indol-4-ylmethylidene)pyrrolidine-2,5-dione
• IUPAC Traditional name: (3E)-1-benzyl-3-(1H-indol-4-ylmethylidene)pyrrolidine-2,5-dione

Database IDs

• PubChem SID: 164281154
• PubChem CID: 56698875

CALCULATED PROPERTIES

• Acid pKa: 16.347677
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1078863
• LogD (pH = 7.4): 3.1078863
• Log P: 3.1078863
• Molar Refractivity: 93.0236 cm^3
• Polarizability: 36.587616 Å^3
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds