5,6-dibromo-1H-indole-3-carboxylic acid

• ChemBase ID: 251637
• Molecular Formular: C9H5Br2NO2
• Molecular Mass: 318.9495
• Monoisotopic Mass: 316.86870241
• SMILES: c1(c2c([nH]c1)cc(c(c2)Br)Br)C(=O)O
• Canonical SMILES: OC(=O)c1c[nH]c2c1cc(Br)c(c2)Br
• InChI: InChI=1S/C9H5Br2NO2/c10-6-1-4-5(9(13)14)3-12-8(4)2-7(6)11/h1-3,12H,(H,13,14)
• InChIKey: ZUKDDHPPAUVCRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dibromo-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 5,6-dibromo-1H-indole-3-carboxylic acid
• Synonyms: 5,6-dibromo-1H-indole-3-carboxylic acid

Database IDs

• MDL Number: MFCD08271830
• PubChem SID: 164307547
• PubChem CID: 7131815

CALCULATED PROPERTIES

• Acid pKa: 3.5181167
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2928455
• LogD (pH = 7.4): -0.10279933
• Log P: 3.267096
• Molar Refractivity: 59.6463 cm^3
• Polarizability: 23.702076 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.766

Product Information

• Purity: 95%