4,6,7-trimethyl-1H-indole-2-carboxylic acid

• ChemBase ID: 250688
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: c12[nH]c(cc1c(cc(c2C)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]c2c(c1)c(C)cc(c2C)C
• InChI: InChI=1S/C12H13NO2/c1-6-4-7(2)9-5-10(12(14)15)13-11(9)8(6)3/h4-5,13H,1-3H3,(H,14,15)
• InChIKey: CDZKEBOPHBEZGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6,7-trimethyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 4,6,7-trimethyl-1H-indole-2-carboxylic acid
• Synonyms: 4,6,7-trimethyl-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD02664504
• PubChem SID: 164306598
• PubChem CID: 3334902

CALCULATED PROPERTIES

• Acid pKa: 3.6358588
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3291025
• LogD (pH = 7.4): -0.14033112
• Log P: 3.189856
• Molar Refractivity: 59.4018 cm^3
• Polarizability: 23.159437 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 3.578

Product Information

• Purity: 95%