3-[(2,3-dimethoxyphenyl)methyl]-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 223744
• Molecular Formular: C17H17NO3
• Molecular Mass: 283.32178
• Monoisotopic Mass: 283.12084341
• SMILES: C1(=O)Nc2c(C1Cc1c(c(OC)ccc1)OC)cccc2
• Canonical SMILES: COc1c(cccc1OC)CC1C(=O)Nc2c1cccc2
• InChI: InChI=1S/C17H17NO3/c1-20-15-9-5-6-11(16(15)21-2)10-13-12-7-3-4-8-14(12)18-17(13)19/h3-9,13H,10H2,1-2H3,(H,18,19)
• InChIKey: DRLDPHRNHSZYBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,3-dimethoxyphenyl)methyl]-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-[(2,3-dimethoxyphenyl)methyl]-1,3-dihydroindol-2-one

Database IDs

• PubChem SID: 164279654
• PubChem CID: 23612643

CALCULATED PROPERTIES

• Acid pKa: 13.158721
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8780665
• LogD (pH = 7.4): 2.8780658
• Log P: 2.8780665
• Molar Refractivity: 81.7818 cm^3
• Polarizability: 30.944424 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds