3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-methyl-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 189914
• Molecular Formular: C19H19NO5
• Molecular Mass: 341.35786
• Monoisotopic Mass: 341.12632271
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)c1cc(c(cc1)OC)OC)O
• Canonical SMILES: COc1cc(ccc1OC)C(=O)CC1(O)c2ccccc2N(C1=O)C
• InChI: InChI=1S/C19H19NO5/c1-20-14-7-5-4-6-13(14)19(23,18(20)22)11-15(21)12-8-9-16(24-2)17(10-12)25-3/h4-10,23H,11H2,1-3H3
• InChIKey: LFQGHXLUDDXZDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-methyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one

Database IDs

• PubChem SID: 164245824
• PubChem CID: 2883492

CALCULATED PROPERTIES

• Acid pKa: 11.349361
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4508077
• LogD (pH = 7.4): 1.4507595
• Log P: 1.4508083
• Molar Refractivity: 91.5312 cm^3
• Polarizability: 35.319588 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds