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

• ChemBase ID: 256849
• Molecular Formular: C9H5BrClNO2
• Molecular Mass: 274.4985
• Monoisotopic Mass: 272.91921809
• SMILES: c1(c(c2c([nH]1)ccc(c2)Br)Cl)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)c(Cl)c([nH]2)C(=O)O
• InChI: InChI=1S/C9H5BrClNO2/c10-4-1-2-6-5(3-4)7(11)8(12-6)9(13)14/h1-3,12H,(H,13,14)
• InChIKey: ZRJFJUYTJUUOAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11052579
• PubChem SID: 164312759
• PubChem CID: 28330548

CALCULATED PROPERTIES

• Acid pKa: 3.4982934
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0290748
• LogD (pH = 7.4): -0.35347986
• Log P: 3.0223892
• Molar Refractivity: 56.7058 cm^3
• Polarizability: 22.663485 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.243

Product Information

• Purity: 95%