6-bromo-1H-indole-2-carboxamide

• ChemBase ID: 113035
• Molecular Formular: C9H7BrN2O
• Molecular Mass: 239.06868
• Monoisotopic Mass: 237.97417485
• SMILES: c1([nH]c2c(c1)ccc(c2)Br)C(=O)N
• Canonical SMILES: Brc1ccc2c(c1)[nH]c(c2)C(=O)N
• InChI: InChI=1S/C9H7BrN2O/c10-6-2-1-5-3-8(9(11)13)12-7(5)4-6/h1-4,12H,(H2,11,13)
• InChIKey: JSCKWINVIDGYFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1H-indole-2-carboxamide
• IUPAC Traditional name: 6-bromo-1H-indole-2-carboxamide
• Synonyms: 6-bromo-1H-indole-2-carboxamide

Database IDs

• PubChem SID: 162106884
• PubChem CID: 4777757

CALCULATED PROPERTIES

• Acid pKa: 12.139754
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.6114018
• LogD (pH = 7.4): 1.6113949
• Log P: 1.6114018
• Molar Refractivity: 53.7232 cm^3
• Polarizability: 21.129116 Å^3
• Polar Surface Area: 58.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197 °C

Product Information

• Purity: 90%