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

• ChemBase ID: 190429
• Molecular Formular: C19H19NO5
• Molecular Mass: 341.35786
• Monoisotopic Mass: 341.12632271
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)c1c(cc(cc1)OC)OC)O
• Canonical SMILES: COc1cc(OC)ccc1C(=O)CC1(O)c2ccccc2N(C1=O)C
• InChI: InChI=1S/C19H19NO5/c1-20-15-7-5-4-6-14(15)19(23,18(20)22)11-16(21)13-9-8-12(24-2)10-17(13)25-3/h4-10,23H,11H2,1-3H3
• InChIKey: VTLZVKYNGPWKOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246339
• PubChem CID: 2899489

CALCULATED PROPERTIES

• Acid pKa: 11.140084
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4508073
• LogD (pH = 7.4): 1.4507294
• Log P: 1.4508083
• Molar Refractivity: 91.5312 cm^3
• Polarizability: 35.320004 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