(3Z)-1-(2H-1,3-benzodioxol-5-yl)-3-[(5-methoxy-1H-indol-3-yl)methylidene]pyrrolidine-2,5-dione

• ChemBase ID: 225041
• Molecular Formular: C21H16N2O5
• Molecular Mass: 376.36214
• Monoisotopic Mass: 376.10592162
• SMILES: N1(C(=O)/C(=C\c2c3c([nH]c2)ccc(c3)OC)/CC1=O)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)/C=C\1/CC(=O)N(C1=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H16N2O5/c1-26-15-3-4-17-16(9-15)13(10-22-17)6-12-7-20(24)23(21(12)25)14-2-5-18-19(8-14)28-11-27-18/h2-6,8-10,22H,7,11H2,1H3/b12-6-
• InChIKey: SMNCCSJCTMNYNP-SDQBBNPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-1-(2H-1,3-benzodioxol-5-yl)-3-[(5-methoxy-1H-indol-3-yl)methylidene]pyrrolidine-2,5-dione
• IUPAC Traditional name: (3Z)-1-(2H-1,3-benzodioxol-5-yl)-3-[(5-methoxy-1H-indol-3-yl)methylidene]pyrrolidine-2,5-dione

Database IDs

• PubChem SID: 164280951
• PubChem CID: 52905637

CALCULATED PROPERTIES

• Acid pKa: 16.323244
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5069308
• LogD (pH = 7.4): 2.5069337
• Log P: 2.5069337
• Molar Refractivity: 100.4187 cm^3
• Polarizability: 39.678932 Å^3
• Polar Surface Area: 80.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds