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

• ChemBase ID: 224374
• Molecular Formular: C16H13NO2
• Molecular Mass: 251.27992
• Monoisotopic Mass: 251.09462866
• SMILES: C\1(=C/c2ccc(cc2)OC)/C(=O)Nc2c1cccc2
• Canonical SMILES: COc1ccc(cc1)/C=C/1\C(=O)Nc2c1cccc2
• InChI: InChI=1S/C16H13NO2/c1-19-12-8-6-11(7-9-12)10-14-13-4-2-3-5-15(13)17-16(14)18/h2-10H,1H3,(H,17,18)/b14-10-
• InChIKey: SOHLANGNFXOOEF-UVTDQMKNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280284
• PubChem CID: 727518

CALCULATED PROPERTIES

• Acid pKa: 11.312968
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1075583
• LogD (pH = 7.4): 3.1075084
• Log P: 3.107559
• Molar Refractivity: 76.1945 cm^3
• Polarizability: 28.334366 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds