1,5-dimethyl-1H-indole-2-carboxylic acid

• ChemBase ID: 15605
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c1c(cc2c(c1)n(c(c2)C(=O)O)C)C
• Canonical SMILES: Cc1ccc2c(c1)cc(n2C)C(=O)O
• InChI: InChI=1S/C11H11NO2/c1-7-3-4-9-8(5-7)6-10(11(13)14)12(9)2/h3-6H,1-2H3,(H,13,14)
• InChIKey: WBVJWABYADZXNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 1,5-dimethylindole-2-carboxylic acid
• Synonyms: 5-Methyl-1-methyl-1H-indole-2-carboxylic acid; 1,5-dimethyl-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 216210-59-2
• MDL Number: MFCD03848206
• PubChem SID: 160978912
• PubChem CID: 937169

CALCULATED PROPERTIES

• Acid pKa: 3.3884227
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.28804877
• LogD (pH = 7.4): -1.0191236
• Log P: 2.3866892
• Molar Refractivity: 54.2161 cm^3
• Polarizability: 21.391315 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false