3-ethyl-5-methyl-1H-indole-2-carboxylic acid

• ChemBase ID: 16694
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: c12c([nH]c(c1CC)C(=O)O)ccc(c2)C
• Canonical SMILES: CCc1c([nH]c2c1cc(C)cc2)C(=O)O
• InChI: InChI=1S/C12H13NO2/c1-3-8-9-6-7(2)4-5-10(9)13-11(8)12(14)15/h4-6,13H,3H2,1-2H3,(H,14,15)
• InChIKey: PQEZZABTFGEOOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-5-methyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 3-ethyl-5-methyl-1H-indole-2-carboxylic acid
• Synonyms: 3-Ethyl-5-methyl-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 446830-65-5
• MDL Number: MFCD03011724
• PubChem SID: 160980001
• PubChem CID: 3151746

CALCULATED PROPERTIES

• Acid pKa: 3.4442747
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0758245
• LogD (pH = 7.4): -0.27028844
• Log P: 3.1210034
• Molar Refractivity: 58.9616 cm^3
• Polarizability: 23.239204 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