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

• ChemBase ID: 223969
• Molecular Formular: C18H14N2O
• Molecular Mass: 274.31656
• Monoisotopic Mass: 274.11061308
• SMILES: C1(=O)Nc2c(C1Cc1cc3c(nccc3)cc1)cccc2
• Canonical SMILES: O=C1Nc2c(C1Cc1ccc3c(c1)cccn3)cccc2
• InChI: InChI=1S/C18H14N2O/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/h1-10,15H,11H2,(H,20,21)
• InChIKey: FPEZBRSBCHWZEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279879
• PubChem CID: 49652628

CALCULATED PROPERTIES

• Acid pKa: 13.244912
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3136652
• LogD (pH = 7.4): 3.3505697
• Log P: 3.3510637
• Molar Refractivity: 82.7767 cm^3
• Polarizability: 32.583088 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds