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

• ChemBase ID: 262004
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c1(n(c2c(c1)cccc2)CC)C(=O)O
• Canonical SMILES: CCn1c(cc2c1cccc2)C(=O)O
• InChI: InChI=1S/C11H11NO2/c1-2-12-9-6-4-3-5-8(9)7-10(12)11(13)14/h3-7H,2H2,1H3,(H,13,14)
• InChIKey: FPVIIOSXSGECQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 1-ethylindole-2-carboxylic acid
• Synonyms: 1-ethyl-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD09037005
• PubChem SID: 164317914
• PubChem CID: 14384884

CALCULATED PROPERTIES

• Acid pKa: 3.3848999
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.12806948
• LogD (pH = 7.4): -1.1766071
• Log P: 2.2300758
• Molar Refractivity: 53.9235 cm^3
• Polarizability: 21.471134 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 3.039

Product Information

• Purity: 95%