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

• ChemBase ID: 249443
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c1(c([nH]c2c1cccc2)C)C(=O)C(=O)OC
• Canonical SMILES: COC(=O)C(=O)c1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C12H11NO3/c1-7-10(11(14)12(15)16-2)8-5-3-4-6-9(8)13-7/h3-6,13H,1-2H3
• InChIKey: YTOHHVFNEWVONJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-methyl-1H-indol-3-yl)-2-oxoacetate
• IUPAC Traditional name: methyl 2-(2-methyl-1H-indol-3-yl)-2-oxoacetate
• Synonyms: methyl (2-methyl-1H-indol-3-yl)(oxo)acetate

Database IDs

• CAS Number: 62995-59-9
• MDL Number: MFCD01925061
• PubChem SID: 164305353
• PubChem CID: 4962387

CALCULATED PROPERTIES

• Acid pKa: 12.278001
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1680381
• LogD (pH = 7.4): 2.1680331
• Log P: 2.1680381
• Molar Refractivity: 59.261 cm^3
• Polarizability: 23.635315 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.358

Product Information

• Purity: 95%