1,7-dimethyl-1H-indole-2-carboxylic acid

• ChemBase ID: 34091
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: n1(c(cc2c1c(ccc2)C)C(=O)O)C
• Canonical SMILES: OC(=O)c1cc2c(n1C)c(C)ccc2
• InChI: InChI=1S/C11H11NO2/c1-7-4-3-5-8-6-9(11(13)14)12(2)10(7)8/h3-6H,1-2H3,(H,13,14)
• InChIKey: IORFLRMMPCRQJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-dimethyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 1,7-dimethylindole-2-carboxylic acid
• Synonyms: 1,7-Dimethyl-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 858233-18-8
• MDL Number: MFCD11505307
• PubChem SID: 160997398
• PubChem CID: 25219418

CALCULATED PROPERTIES

• Acid pKa: 3.4050875
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.30398098
• LogD (pH = 7.4): -1.0149349
• Log P: 2.3866892
• Molar Refractivity: 54.2161 cm^3
• Polarizability: 21.392572 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