(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 223665
• Molecular Formular: C17H15NO3
• Molecular Mass: 281.3059
• Monoisotopic Mass: 281.10519335
• SMILES: C\1(=C/c2cc(c(cc2)OC)OC)/C(=O)Nc2c1cccc2
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\C(=O)Nc2c1cccc2
• InChI: InChI=1S/C17H15NO3/c1-20-15-8-7-11(10-16(15)21-2)9-13-12-5-3-4-6-14(12)18-17(13)19/h3-10H,1-2H3,(H,18,19)/b13-9-
• InChIKey: NWARFCHBQFFBGZ-LCYFTJDESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1H-indol-2-one

Database IDs

• PubChem SID: 164279575
• PubChem CID: 727477

CALCULATED PROPERTIES

• Acid pKa: 11.312801
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.949887
• LogD (pH = 7.4): 2.9498372
• Log P: 2.9498875
• Molar Refractivity: 82.6577 cm^3
• Polarizability: 30.84429 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds