(3Z)-3-({[3-(hydroxymethyl)phenyl]amino}methylidene)-1-methyl-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 192498
• Molecular Formular: C17H16N2O2
• Molecular Mass: 280.32114
• Monoisotopic Mass: 280.12117776
• SMILES: C\1(=C/Nc2cc(CO)ccc2)/C(=O)N(c2c1cccc2)C
• Canonical SMILES: OCc1cccc(c1)N/C=C\1/c2ccccc2N(C1=O)C
• InChI: InChI=1S/C17H16N2O2/c1-19-16-8-3-2-7-14(16)15(17(19)21)10-18-13-6-4-5-12(9-13)11-20/h2-10,18,20H,11H2,1H3/b15-10-
• InChIKey: IUCTYLHBCFRFLH-GDNBJRDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-({[3-(hydroxymethyl)phenyl]amino}methylidene)-1-methyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: (3Z)-3-({[3-(hydroxymethyl)phenyl]amino}methylidene)-1-methylindol-2-one

Database IDs

• PubChem SID: 164248408
• PubChem CID: 5408513

CALCULATED PROPERTIES

• Acid pKa: 15.074128
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6026968
• LogD (pH = 7.4): 1.6026969
• Log P: 1.6026969
• Molar Refractivity: 83.8628 cm^3
• Polarizability: 31.172405 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds