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

• ChemBase ID: 225241
• Molecular Formular: C20H17N3O2
• Molecular Mass: 331.36788
• Monoisotopic Mass: 331.1320768
• SMILES: N1(C(=O)/C(=C\c2c[nH]c3c2cccn3)/CC1=O)CCc1ccccc1
• Canonical SMILES: O=C1C/C(=C/c2c[nH]c3c2cccn3)/C(=O)N1CCc1ccccc1
• InChI: InChI=1S/C20H17N3O2/c24-18-12-15(11-16-13-22-19-17(16)7-4-9-21-19)20(25)23(18)10-8-14-5-2-1-3-6-14/h1-7,9,11,13H,8,10,12H2,(H,21,22)/b15-11-
• InChIKey: ISODEJZPSLQZMF-PTNGSMBKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281151
• PubChem CID: 56723780

CALCULATED PROPERTIES

• Acid pKa: 15.297352
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5278046
• LogD (pH = 7.4): 2.5460978
• Log P: 2.5463371
• Molar Refractivity: 95.5743 cm^3
• Polarizability: 36.847767 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds