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

• ChemBase ID: 262384
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c1(c[nH]c2c1cccc2CC)C(=O)O
• Canonical SMILES: CCc1cccc2c1[nH]cc2C(=O)O
• InChI: InChI=1S/C11H11NO2/c1-2-7-4-3-5-8-9(11(13)14)6-12-10(7)8/h3-6,12H,2H2,1H3,(H,13,14)
• InChIKey: YMTWREQDWBJODW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-ethyl-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 7-ethyl-1H-indole-3-carboxylic acid
• Synonyms: 7-ethyl-1H-indole-3-carboxylic acid

Database IDs

• MDL Number: MFCD11131235
• PubChem SID: 164318294
• PubChem CID: 28395599

CALCULATED PROPERTIES

• Acid pKa: 3.5369456
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.73145235
• LogD (pH = 7.4): -0.67643845
• Log P: 2.6875808
• Molar Refractivity: 54.0429 cm^3
• Polarizability: 21.47389 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 3.159

Product Information

• Purity: 95%