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

• ChemBase ID: 124331
• Molecular Formular: C10H8ClNO2
• Molecular Mass: 209.62902
• Monoisotopic Mass: 209.02435618
• SMILES: c1(n(c2c(c1)ccc(c2)Cl)C)C(=O)O
• Canonical SMILES: Clc1ccc2c(c1)n(C)c(c2)C(=O)O
• InChI: InChI=1S/C10H8ClNO2/c1-12-8-5-7(11)3-2-6(8)4-9(12)10(13)14/h2-5H,1H3,(H,13,14)
• InChIKey: BMHTUBVXMTYFAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1-methyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 6-chloro-1-methylindole-2-carboxylic acid
• Synonyms: 6-chloro-1-methyl-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 680569-83-9
• MDL Number: MFCD07364724
• PubChem SID: 162218684
• PubChem CID: 4777900

CALCULATED PROPERTIES

• Acid pKa: 3.3869734
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.37728715
• LogD (pH = 7.4): -0.92885894
• Log P: 2.4773126
• Molar Refractivity: 53.9797 cm^3
• Polarizability: 21.495571 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true