methyl 2-(6-methoxy-1H-indol-3-yl)-2-oxoacetate

• ChemBase ID: 806547
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: O(C(=O)C(=O)c1c[nH]c2c1ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)[nH]cc2C(=O)C(=O)OC
• InChI: InChI=1S/C12H11NO4/c1-16-7-3-4-8-9(6-13-10(8)5-7)11(14)12(15)17-2/h3-6,13H,1-2H3
• InChIKey: MIMMFXABEZXZPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(6-methoxy-1H-indol-3-yl)-2-oxoacetate
• IUPAC Traditional name: methyl 2-(6-methoxy-1H-indol-3-yl)-2-oxoacetate
• Synonyms: METHYL 2-(6-METHOXY-1H-INDOL-3-YL)-2-OXOACETATE

Database IDs

• CAS Number: 408354-40-5

CALCULATED PROPERTIES

• Acid pKa: 11.921971
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8108054
• LogD (pH = 7.4): 1.810793
• Log P: 1.8108056
• Molar Refractivity: 60.5745 cm^3
• Polarizability: 24.395897 Å^3
• Polar Surface Area: 68.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%