3-ethyl-1H-indole-2-carboxylic acid

• ChemBase ID: 144123
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: CCc1c2ccccc2[nH]c1C(=O)O
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)O
• InChI: InChI=1S/C11H11NO2/c1-2-7-8-5-3-4-6-9(8)12-10(7)11(13)14/h3-6,12H,2H2,1H3,(H,13,14)
• InChIKey: XOALTXJYIZPUCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 3-ethyl-1H-indole-2-carboxylic acid
• Synonyms: 3-Ethyl-1H-indole-2-carboxylic acid; 3-ethyl-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 92287-88-2
• MDL Number: MFCD09864223
• PubChem SID: 162238340
• PubChem CID: 19787139

CALCULATED PROPERTIES

• Acid pKa: 3.443443
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5616058
• LogD (pH = 7.4): -0.7839362
• Log P: 2.6075819
• Molar Refractivity: 53.9204 cm^3
• Polarizability: 21.474606 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C11H11NO2

DETAILS

Sigma Aldrich - CBR00410

Other Notes
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