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

• ChemBase ID: 225126
• Molecular Formular: C19H15N3O2
• Molecular Mass: 317.3413
• Monoisotopic Mass: 317.11642674
• SMILES: N1(C(=O)/C(=C\c2c[nH]c3c2cccn3)/CC1=O)Cc1ccccc1
• Canonical SMILES: O=C1C/C(=C/c2c[nH]c3c2cccn3)/C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C19H15N3O2/c23-17-10-14(9-15-11-21-18-16(15)7-4-8-20-18)19(24)22(17)12-13-5-2-1-3-6-13/h1-9,11H,10,12H2,(H,20,21)/b14-9-
• InChIKey: MPRZGHGXCLERQW-ZROIWOOFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281036
• PubChem CID: 56723695

CALCULATED PROPERTIES

• Acid pKa: 15.297253
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2391434
• LogD (pH = 7.4): 2.2574365
• Log P: 2.257676
• Molar Refractivity: 90.8193 cm^3
• Polarizability: 35.00203 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds