3,4,7-trimethyl-1H-indole-2-carboxylic acid

• ChemBase ID: 17123
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: c12c([nH]c(c1C)C(=O)O)c(ccc2C)C
• Canonical SMILES: OC(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C12H13NO2/c1-6-4-5-7(2)10-9(6)8(3)11(13-10)12(14)15/h4-5,13H,1-3H3,(H,14,15)
• InChIKey: NTLCTUIGGRCPPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,7-trimethyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 3,4,7-trimethyl-1H-indole-2-carboxylic acid
• Synonyms: 3,4,7-Trimethyl-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 876715-79-6
• MDL Number: MFCD06755895
• PubChem SID: 160980430
• PubChem CID: 3159612

CALCULATED PROPERTIES

• Acid pKa: 3.4840596
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1828616
• LogD (pH = 7.4): -0.19022891
• Log P: 3.189856
• Molar Refractivity: 59.4018 cm^3
• Polarizability: 23.16123 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false