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

• ChemBase ID: 34095
• Molecular Formular: C10H8ClNO2
• Molecular Mass: 209.62902
• Monoisotopic Mass: 209.02435618
• SMILES: n1(c(cc2c1c(Cl)ccc2)C(=O)O)C
• Canonical SMILES: OC(=O)c1cc2c(n1C)c(Cl)ccc2
• InChI: InChI=1S/C10H8ClNO2/c1-12-8(10(13)14)5-6-3-2-4-7(11)9(6)12/h2-5H,1H3,(H,13,14)
• InChIKey: COSBSGFCSJQBSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-1-methyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 7-chloro-1-methylindole-2-carboxylic acid
• Synonyms: 7-Chloro-1-methyl-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 1082766-49-1
• MDL Number: MFCD11505335
• PubChem SID: 160997402
• PubChem CID: 25219421

CALCULATED PROPERTIES

• Acid pKa: 3.390781
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3809254
• LogD (pH = 7.4): -0.9279149
• Log P: 2.4773126
• Molar Refractivity: 53.9797 cm^3
• Polarizability: 21.513124 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