7-methoxy-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 813066
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: O=C1Cc2cccc(c2N1)OC
• Canonical SMILES: COc1cccc2c1NC(=O)C2
• InChI: InChI=1S/C9H9NO2/c1-12-7-4-2-3-6-5-8(11)10-9(6)7/h2-4H,5H2,1H3,(H,10,11)
• InChIKey: APQCUXBFROFCOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 7-methoxy-1,3-dihydroindol-2-one
• Synonyms: 7-METHOXYOXINDOLE

Database IDs

• CAS Number: 7699-20-9

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 0.91437864
• LogD (pH = 7.4): 0.9143561
• Log P: 0.91437894
• Molar Refractivity: 46.0481 cm^3
• Polarizability: 16.999712 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 11.671627
• H Acceptors: 2

PROPERTIES

Product Information

• Purity: 98%