(3Z)-1-[(3,4-dimethoxyphenyl)methyl]-3-{1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene}pyrrolidine-2,5-dione

• ChemBase ID: 225217
• Molecular Formular: C21H19N3O4
• Molecular Mass: 377.39326
• Monoisotopic Mass: 377.1375561
• SMILES: N1(C(=O)/C(=C\c2c[nH]c3c2cccn3)/CC1=O)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CN1C(=O)C/C(=C/c2c[nH]c3c2cccn3)/C1=O
• InChI: InChI=1S/C21H19N3O4/c1-27-17-6-5-13(8-18(17)28-2)12-24-19(25)10-14(21(24)26)9-15-11-23-20-16(15)4-3-7-22-20/h3-9,11H,10,12H2,1-2H3,(H,22,23)/b14-9-
• InChIKey: DMQYFCQBFVPFHW-ZROIWOOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-1-[(3,4-dimethoxyphenyl)methyl]-3-{1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene}pyrrolidine-2,5-dione
• IUPAC Traditional name: (3Z)-1-[(3,4-dimethoxyphenyl)methyl]-3-{1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene}pyrrolidine-2,5-dione

Database IDs

• PubChem SID: 164281127
• PubChem CID: 56723764

CALCULATED PROPERTIES

• Acid pKa: 15.297253
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9238008
• LogD (pH = 7.4): 1.9420941
• Log P: 1.9423333
• Molar Refractivity: 103.7457 cm^3
• Polarizability: 40.03945 Å^3
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds