ethyl 3-hydroxy-4,6-dimethoxy-2-oxo-2,3-dihydro-1H-indole-3-carboxylate

• ChemBase ID: 84570
• Molecular Formular: C13H15NO6
• Molecular Mass: 281.2613
• Monoisotopic Mass: 281.08993721
• SMILES: N1C(=O)C(c2c(cc(cc12)OC)OC)(C(=O)OCC)O
• Canonical SMILES: CCOC(=O)C1(O)C(=O)Nc2c1c(OC)cc(c2)OC
• InChI: InChI=1S/C13H15NO6/c1-4-20-12(16)13(17)10-8(14-11(13)15)5-7(18-2)6-9(10)19-3/h5-6,17H,4H2,1-3H3,(H,14,15)
• InChIKey: PCCZQYRIWLXVNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-hydroxy-4,6-dimethoxy-2-oxo-2,3-dihydro-1H-indole-3-carboxylate
• IUPAC Traditional name: ethyl 3-hydroxy-4,6-dimethoxy-2-oxo-1H-indole-3-carboxylate
• Synonyms: ethyl 3-hydroxy-4,6-dimethoxy-2-oxoindoline-3-carboxylate

Database IDs

• CAS Number: 23659-85-0
• MDL Number: MFCD00115004
• PubChem SID: 162071686
• PubChem CID: 2782227

CALCULATED PROPERTIES

• Acid pKa: 9.406842
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.40251714
• LogD (pH = 7.4): 0.39832368
• Log P: 0.40257087
• Molar Refractivity: 69.5667 cm^3
• Polarizability: 26.554268 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%
• Classification: Derivatives & analogs of Natural Compounds