1,3,5-trimethyl-1H-indole-2-carboxylic acid

• ChemBase ID: 30372
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: n1(c(c(c2c1ccc(c2)C)C)C(=O)O)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(n2C)C(=O)O
• InChI: InChI=1S/C12H13NO2/c1-7-4-5-10-9(6-7)8(2)11(12(14)15)13(10)3/h4-6H,1-3H3,(H,14,15)
• InChIKey: ORZQQOIVPVKEIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trimethyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 1,3,5-trimethylindole-2-carboxylic acid
• Synonyms: 1,3,5-Trimethyl-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD03011748
• PubChem SID: 160993679
• PubChem CID: 6486833

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.65811473
• LogD (pH = 7.4): -0.5384976
• Log P: 2.9001107
• Molar Refractivity: 59.2573 cm^3
• Polarizability: 23.157328 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.2374969

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false