3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-5-methyl-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 190841
• Molecular Formular: C19H19NO5
• Molecular Mass: 341.35786
• Monoisotopic Mass: 341.12632271
• SMILES: C1(C(=O)Nc2c1cc(cc2)C)(CC(=O)c1c(cc(cc1)OC)OC)O
• Canonical SMILES: COc1cc(OC)ccc1C(=O)CC1(O)C(=O)Nc2c1cc(C)cc2
• InChI: InChI=1S/C19H19NO5/c1-11-4-7-15-14(8-11)19(23,18(22)20-15)10-16(21)13-6-5-12(24-2)9-17(13)25-3/h4-9,23H,10H2,1-3H3,(H,20,22)
• InChIKey: MEDPCDVZSJRZIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-5-methyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-5-methyl-1H-indol-2-one

Database IDs

• PubChem SID: 164246751
• PubChem CID: 2914833

CALCULATED PROPERTIES

• Acid pKa: 11.170401
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1001627
• LogD (pH = 7.4): 2.1000903
• Log P: 2.1001637
• Molar Refractivity: 93.4565 cm^3
• Polarizability: 35.24514 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds