3,3-dimethoxy-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 289970
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: O=C1Nc2c(cccc2)C1(OC)OC
• Canonical SMILES: COC1(OC)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C10H11NO3/c1-13-10(14-2)7-5-3-4-6-8(7)11-9(10)12/h3-6H,1-2H3,(H,11,12)
• InChIKey: FYHLRIGARDUGKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethoxy-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3,3-dimethoxy-1H-indol-2-one
• Synonyms: 3,3-Dimethoxyindolin-2-one

Database IDs

• CAS Number: 66346-69-8
• PubChem SID: 180675501
• PubChem CID: 15480745

CALCULATED PROPERTIES

• Acid pKa: 11.090189
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6056489
• LogD (pH = 7.4): 1.6055657
• Log P: 1.60565
• Molar Refractivity: 51.9679 cm^3
• Polarizability: 19.559757 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%