(3Z)-3-(quinolin-6-ylmethylidene)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 224075
• Molecular Formular: C18H12N2O
• Molecular Mass: 272.30068
• Monoisotopic Mass: 272.09496301
• SMILES: C\1(=C/c2cc3c(nccc3)cc2)/C(=O)Nc2c1cccc2
• Canonical SMILES: O=C1Nc2c(/C/1=C/c1ccc3c(c1)cccn3)cccc2
• InChI: InChI=1S/C18H12N2O/c21-18-15(14-5-1-2-6-17(14)20-18)11-12-7-8-16-13(10-12)4-3-9-19-16/h1-11H,(H,20,21)/b15-11-
• InChIKey: NRUSUSGSMWNSBP-PTNGSMBKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-(quinolin-6-ylmethylidene)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: (3Z)-3-(quinolin-6-ylmethylidene)-1H-indol-2-one

Database IDs

• PubChem SID: 164279985
• PubChem CID: 23208542

CALCULATED PROPERTIES

• Acid pKa: 11.312912
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.387019
• LogD (pH = 7.4): 3.422362
• Log P: 3.4228847
• Molar Refractivity: 83.6526 cm^3
• Polarizability: 32.499355 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds