(3Z)-3-[(2,5-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 223456
• Molecular Formular: C17H15NO3
• Molecular Mass: 281.3059
• Monoisotopic Mass: 281.10519335
• SMILES: C\1(=C/c2c(ccc(c2)OC)OC)/C(=O)Nc2c1cccc2
• Canonical SMILES: COc1ccc(c(c1)/C=C/1\C(=O)Nc2c1cccc2)OC
• InChI: InChI=1S/C17H15NO3/c1-20-12-7-8-16(21-2)11(9-12)10-14-13-5-3-4-6-15(13)18-17(14)19/h3-10H,1-2H3,(H,18,19)/b14-10-
• InChIKey: DKGBVFRNIOJEKA-UVTDQMKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-[(2,5-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: (3Z)-3-[(2,5-dimethoxyphenyl)methylidene]-1H-indol-2-one

Database IDs

• PubChem SID: 164279366
• PubChem CID: 727461

CALCULATED PROPERTIES

• Acid pKa: 11.30928
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.949887
• LogD (pH = 7.4): 2.9498367
• Log P: 2.9498875
• Molar Refractivity: 82.6577 cm^3
• Polarizability: 30.844112 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