7-methoxy-4-methyl-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 265824
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: N1c2c(C(=O)C1=O)c(ccc2OC)C
• Canonical SMILES: COc1ccc(c2c1NC(=O)C2=O)C
• InChI: InChI=1S/C10H9NO3/c1-5-3-4-6(14-2)8-7(5)9(12)10(13)11-8/h3-4H,1-2H3,(H,11,12,13)
• InChIKey: FGZDNNJCFOKWBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-4-methyl-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 7-methoxy-4-methyl-1H-indole-2,3-dione
• Synonyms: 7-methoxy-4-methyl-2,3-dihydro-1H-indole-2,3-dione

Database IDs

• MDL Number: MFCD09730079
• PubChem SID: 164321734
• PubChem CID: 12592797

CALCULATED PROPERTIES

• Acid pKa: 8.27536
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9566021
• LogD (pH = 7.4): 1.9058448
• Log P: 1.9572936
• Molar Refractivity: 51.9794 cm^3
• Polarizability: 18.848242 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.246

Product Information

• Purity: 95%