1,3-dimethyl-1H-indole-2-carboxylic acid

• ChemBase ID: 34089
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: n1(c(c(c2c1cccc2)C)C(=O)O)C
• Canonical SMILES: OC(=O)c1c(C)c2c(n1C)cccc2
• InChI: InChI=1S/C11H11NO2/c1-7-8-5-3-4-6-9(8)12(2)10(7)11(13)14/h3-6H,1-2H3,(H,13,14)
• InChIKey: GUAVXCSZSKSTBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 1,3-dimethylindole-2-carboxylic acid
• Synonyms: 1,3-Dimethyl-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 204919-54-0
• MDL Number: MFCD10686631
• PubChem SID: 160997396
• PubChem CID: 12496663

CALCULATED PROPERTIES

• Acid pKa: 3.236664
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.14390771
• LogD (pH = 7.4): -1.0520761
• Log P: 2.3866892
• Molar Refractivity: 54.2161 cm^3
• Polarizability: 21.392818 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