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

• ChemBase ID: 259991
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: c1(c([nH]c2c1cccc2)C)C(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)c1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C13H13NO3/c1-3-17-13(16)12(15)11-8(2)14-10-7-5-4-6-9(10)11/h4-7,14H,3H2,1-2H3
• InChIKey: RDKVWTARRVILKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6628-34-8
• MDL Number: MFCD00022706
• PubChem SID: 164315901
• PubChem CID: 246927

CALCULATED PROPERTIES

• Acid pKa: 12.276907
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.524846
• LogD (pH = 7.4): 2.524841
• Log P: 2.524846
• Molar Refractivity: 64.0096 cm^3
• Polarizability: 25.47762 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 2.887

Product Information

• Purity: 95%