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

• ChemBase ID: 266942
• Molecular Formular: C10H8ClNO2
• Molecular Mass: 209.62902
• Monoisotopic Mass: 209.02435618
• SMILES: [nH]1c(cc2c1c(cc(c2)Cl)C)C(=O)O
• Canonical SMILES: Clc1cc2cc([nH]c2c(c1)C)C(=O)O
• InChI: InChI=1S/C10H8ClNO2/c1-5-2-7(11)3-6-4-8(10(13)14)12-9(5)6/h2-4,12H,1H3,(H,13,14)
• InChIKey: KCHVBNGYTXIUNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-7-methyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 5-chloro-7-methyl-1H-indole-2-carboxylic acid
• Synonyms: 5-chloro-7-methyl-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD06737780
• PubChem SID: 164322852
• PubChem CID: 15646245

CALCULATED PROPERTIES

• Log P: 2.767058
• Molar Refractivity: 54.1242 cm^3
• Polarizability: 21.497425 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.6181011
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8891648
• LogD (pH = 7.4): -0.56957763

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.424

Product Information

• Purity: 95%