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

• ChemBase ID: 257251
• Molecular Formular: C10H8ClNO2
• Molecular Mass: 209.62902
• Monoisotopic Mass: 209.02435618
• SMILES: c1(n(c2c(c1Cl)cccc2)C)C(=O)O
• Canonical SMILES: OC(=O)c1c(Cl)c2c(n1C)cccc2
• InChI: InChI=1S/C10H8ClNO2/c1-12-7-5-3-2-4-6(7)8(11)9(12)10(13)14/h2-5H,1H3,(H,13,14)
• InChIKey: PJHFELNJKKGZHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099635
• PubChem SID: 164313161
• PubChem CID: 15290317

CALCULATED PROPERTIES

• Acid pKa: 3.2852755
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.28049314
• LogD (pH = 7.4): -0.9518654
• Log P: 2.4773126
• Molar Refractivity: 53.9797 cm^3
• Polarizability: 21.533396 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): 2.663

Product Information

• Purity: 95%