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

• ChemBase ID: 250680
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c1([nH]c2c(c1)ccc(c2)CC)C(=O)O
• Canonical SMILES: CCc1ccc2c(c1)[nH]c(c2)C(=O)O
• InChI: InChI=1S/C11H11NO2/c1-2-7-3-4-8-6-10(11(13)14)12-9(8)5-7/h3-6,12H,2H2,1H3,(H,13,14)
• InChIKey: LZMHTROSSYBVAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 6-ethyl-1H-indole-2-carboxylic acid
• Synonyms: 6-ethyl-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD02664480
• PubChem SID: 164306590
• PubChem CID: 4285736

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.6004581
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7126662
• LogD (pH = 7.4): -0.73529613
• Log P: 2.6075819
• Molar Refractivity: 53.9204 cm^3
• Polarizability: 21.472626 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 3.159

Product Information

• Purity: 95%