(3E)-1-[(3,4-dimethoxyphenyl)methyl]-3-(1H-indol-4-ylmethylidene)pyrrolidine-2,5-dione

• ChemBase ID: 225114
• Molecular Formular: C22H20N2O4
• Molecular Mass: 376.4052
• Monoisotopic Mass: 376.14230713
• SMILES: N1(C(=O)/C(=C/c2c3c([nH]cc3)ccc2)/CC1=O)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CN1C(=O)C/C(=C\c2cccc3c2cc[nH]3)/C1=O
• InChI: InChI=1S/C22H20N2O4/c1-27-19-7-6-14(10-20(19)28-2)13-24-21(25)12-16(22(24)26)11-15-4-3-5-18-17(15)8-9-23-18/h3-11,23H,12-13H2,1-2H3/b16-11+
• InChIKey: SLBBPMGCNHKWFI-LFIBNONCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281024
• PubChem CID: 56723683

CALCULATED PROPERTIES

• Acid pKa: 16.347677
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7925436
• LogD (pH = 7.4): 2.7925436
• Log P: 2.7925436
• Molar Refractivity: 105.95 cm^3
• Polarizability: 41.589752 Å^3
• Polar Surface Area: 71.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds