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

• ChemBase ID: 34090
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c1(n(c2c(c1)c(ccc2)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c(n1C)cccc2C
• InChI: InChI=1S/C11H11NO2/c1-7-4-3-5-9-8(7)6-10(11(13)14)12(9)2/h3-6H,1-2H3,(H,13,14)
• InChIKey: IHZAGSISYYKXQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 23967-51-3
• MDL Number: MFCD07364650
• PubChem SID: 160997397
• PubChem CID: 4777799

CALCULATED PROPERTIES

• Acid pKa: 3.4049761
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.30387458
• LogD (pH = 7.4): -1.0149633
• Log P: 2.3866892
• Molar Refractivity: 54.2161 cm^3
• Polarizability: 21.391764 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false