2,3-dimethyl-1H-indole-6-carboxylic acid

• ChemBase ID: 17066
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c12c(c(c([nH]2)C)C)ccc(c1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)[nH]c(c2C)C
• InChI: InChI=1S/C11H11NO2/c1-6-7(2)12-10-5-8(11(13)14)3-4-9(6)10/h3-5,12H,1-2H3,(H,13,14)
• InChIKey: UDPOIMGOHQYJEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-1H-indole-6-carboxylic acid
• IUPAC Traditional name: 2,3-dimethyl-1H-indole-6-carboxylic acid
• Synonyms: 2,3-Dimethyl-1H-indole-6-carboxylic acid; 2,3-Dimethyl-1H-indole-6-carboxylic acid 97%

Database IDs

• CAS Number: 103986-06-7
• MDL Number: MFCD06799503
• PubChem SID: 160980373
• PubChem CID: 2772885

CALCULATED PROPERTIES

• Acid pKa: 3.9055076
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8421862
• LogD (pH = 7.4): -0.76816374
• Log P: 2.4425735
• Molar Refractivity: 54.5916 cm^3
• Polarizability: 21.387466 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >150°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%