4-bromo-1H-indole-7-carboxamide

• ChemBase ID: 291809
• Molecular Formular: C9H7BrN2O
• Molecular Mass: 239.06868
• Monoisotopic Mass: 237.97417485
• SMILES: NC(=O)c1ccc(Br)c2c1[nH]cc2
• Canonical SMILES: NC(=O)c1ccc(c2c1[nH]cc2)Br
• InChI: InChI=1S/C9H7BrN2O/c10-7-2-1-6(9(11)13)8-5(7)3-4-12-8/h1-4,12H,(H2,11,13)
• InChIKey: SRGYDNIXPOHONC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1H-indole-7-carboxamide
• IUPAC Traditional name: 4-bromo-1H-indole-7-carboxamide
• Synonyms: 4-Bromo-1H-indole-7-carboxamide

Database IDs

• CAS Number: 1211596-82-5
• MDL Number: MFCD12547331
• PubChem SID: 180677340
• PubChem CID: 49757996

CALCULATED PROPERTIES

• Acid pKa: 13.557054
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.6914005
• LogD (pH = 7.4): 1.6914005
• Log P: 1.6914008
• Molar Refractivity: 53.8457 cm^3
• Polarizability: 21.129906 Å^3
• Polar Surface Area: 58.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%