3-chloro-5-methyl-1H-indole-2-carboxylic acid

• ChemBase ID: 256870
• Molecular Formular: C10H8ClNO2
• Molecular Mass: 209.62902
• Monoisotopic Mass: 209.02435618
• SMILES: c1(c(c2c([nH]1)ccc(c2)C)Cl)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)c(Cl)c([nH]2)C(=O)O
• InChI: InChI=1S/C10H8ClNO2/c1-5-2-3-7-6(4-5)8(11)9(12-7)10(13)14/h2-4,12H,1H3,(H,13,14)
• InChIKey: AVCWHEXQDFHGOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-methyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 3-chloro-5-methyl-1H-indole-2-carboxylic acid
• Synonyms: 3-chloro-5-methyl-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD11052580
• PubChem SID: 164312780
• PubChem CID: 28330545

CALCULATED PROPERTIES

• Acid pKa: 3.499249
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7746617
• LogD (pH = 7.4): -0.6085392
• Log P: 2.767058
• Molar Refractivity: 54.1242 cm^3
• Polarizability: 21.533327 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 2.851

Product Information

• Purity: 95%