4,5-dimethyl-1H-indole-2-carboxylic acid

• ChemBase ID: 276085
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c1(cc2c([nH]1)ccc(c2C)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C11H11NO2/c1-6-3-4-9-8(7(6)2)5-10(12-9)11(13)14/h3-5,12H,1-2H3,(H,13,14)
• InChIKey: RNIQITJZXPDRHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 4,5-dimethyl-1H-indole-2-carboxylic acid
• Synonyms: 4,5-dimethyl-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD16065777
• PubChem SID: 164331995
• PubChem CID: 17907628

CALCULATED PROPERTIES

• Acid pKa: 3.619402
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7997968
• LogD (pH = 7.4): -0.6597351
• Log P: 2.6764345
• Molar Refractivity: 54.3606 cm^3
• Polarizability: 21.394133 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C
• Hydrophobicity(logP): 3.079

Product Information

• Purity: 95%