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

• ChemBase ID: 24032
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: c12c(c(c([nH]2)CC)C)cccc1C(=O)O
• Canonical SMILES: CCc1[nH]c2c(c1C)cccc2C(=O)O
• InChI: InChI=1S/C12H13NO2/c1-3-10-7(2)8-5-4-6-9(12(14)15)11(8)13-10/h4-6,13H,3H2,1-2H3,(H,14,15)
• InChIKey: BEHNSUINOFNASC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-3-methyl-1H-indole-7-carboxylic acid
• IUPAC Traditional name: 2-ethyl-3-methyl-1H-indole-7-carboxylic acid
• Synonyms: 2-Ethyl-3-methyl-1H-indole-7-carboxylic acid

Database IDs

• MDL Number: MFCD06755852
• PubChem SID: 160987339
• PubChem CID: 6484118

CALCULATED PROPERTIES

• Acid pKa: 3.1184466
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6115865
• LogD (pH = 7.4): -0.49362692
• Log P: 2.9650958
• Molar Refractivity: 59.1156 cm^3
• Polarizability: 23.23277 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false