2-(2-methyl-1H-indol-3-yl)-2-oxoacetic acid

• ChemBase ID: 251828
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c1(c([nH]c2c1cccc2)C)C(=O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)c1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C11H9NO3/c1-6-9(10(13)11(14)15)7-4-2-3-5-8(7)12-6/h2-5,12H,1H3,(H,14,15)
• InChIKey: IYLDJJZSHNIIOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1H-indol-3-yl)-2-oxoacetic acid
• IUPAC Traditional name: (2-methyl-1H-indol-3-yl)(oxo)acetic acid
• Synonyms: (2-methyl-1H-indol-3-yl)(oxo)acetic acid

Database IDs

• MDL Number: MFCD10686657
• PubChem SID: 164307738
• PubChem CID: 11769588

CALCULATED PROPERTIES

• Acid pKa: 3.2595475
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.43241054
• LogD (pH = 7.4): -1.6455587
• Log P: 1.7888108
• Molar Refractivity: 54.4919 cm^3
• Polarizability: 21.540558 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.744

Product Information

• Purity: 95%