(3Z)-3-(2H-1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 223375
• Molecular Formular: C16H11NO3
• Molecular Mass: 265.26344
• Monoisotopic Mass: 265.07389322
• SMILES: C\1(=C/c2cc3c(OCO3)cc2)/C(=O)Nc2c1cccc2
• Canonical SMILES: O=C1Nc2c(/C/1=C/c1ccc3c(c1)OCO3)cccc2
• InChI: InChI=1S/C16H11NO3/c18-16-12(11-3-1-2-4-13(11)17-16)7-10-5-6-14-15(8-10)20-9-19-14/h1-8H,9H2,(H,17,18)/b12-7-
• InChIKey: UBOQMVKWCXXWIP-GHXNOFRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-(2H-1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: (3Z)-3-(2H-1,3-benzodioxol-5-ylmethylidene)-1H-indol-2-one

Database IDs

• PubChem SID: 164279285
• PubChem CID: 964069

CALCULATED PROPERTIES

• Acid pKa: 11.3127985
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.888463
• LogD (pH = 7.4): 2.8884132
• Log P: 2.8884635
• Molar Refractivity: 75.4982 cm^3
• Polarizability: 28.270855 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds