2-(5-bromo-1H-indol-3-yl)acetamide

• ChemBase ID: 60158
• Molecular Formular: C10H9BrN2O
• Molecular Mass: 253.09526
• Monoisotopic Mass: 251.98982492
• SMILES: c1c(c2c([nH]1)ccc(c2)Br)CC(=O)N
• Canonical SMILES: NC(=O)Cc1c[nH]c2c1cc(Br)cc2
• InChI: InChI=1S/C10H9BrN2O/c11-7-1-2-9-8(4-7)6(5-13-9)3-10(12)14/h1-2,4-5,13H,3H2,(H2,12,14)
• InChIKey: DVPBWLLOGOINDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-1H-indol-3-yl)acetamide
• IUPAC Traditional name: 2-(5-bromo-1H-indol-3-yl)acetamide
• Synonyms: 2-(5-Bromo-1H-indol-3-yl)acetamide

Database IDs

• CAS Number: 196081-79-5
• MDL Number: MFCD00022752
• PubChem SID: 162025899
• PubChem CID: 258813

CALCULATED PROPERTIES

• Acid pKa: 15.210471
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.6715661
• LogD (pH = 7.4): 1.6715661
• Log P: 1.6715661
• Molar Refractivity: 57.8971 cm^3
• Polarizability: 23.145838 Å^3
• Polar Surface Area: 58.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false