1,6-dimethyl-1H-indole-2-carboxylic acid

• ChemBase ID: 35996
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c1c(cc2n(c(cc2c1)C(=O)O)C)C
• Canonical SMILES: Cc1ccc2c(c1)n(C)c(c2)C(=O)O
• InChI: InChI=1S/C11H11NO2/c1-7-3-4-8-6-10(11(13)14)12(2)9(8)5-7/h3-6H,1-2H3,(H,13,14)
• InChIKey: UOYQRVMRLSQCON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dimethyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 1,6-dimethylindole-2-carboxylic acid
• Synonyms: 1,6-Dimethyl-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 893730-44-4
• MDL Number: MFCD07364696
• PubChem SID: 160999303
• PubChem CID: 4777857

CALCULATED PROPERTIES

• Acid pKa: 3.3875954
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.28725812
• LogD (pH = 7.4): -1.0193285
• Log P: 2.3866892
• Molar Refractivity: 54.2161 cm^3
• Polarizability: 21.390959 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