2-(5-bromo-1H-indol-1-yl)acetic acid

• ChemBase ID: 60036
• Molecular Formular: C10H8BrNO2
• Molecular Mass: 254.08002
• Monoisotopic Mass: 252.9738405
• SMILES: n1(c2c(cc1)cc(cc2)Br)CC(=O)O
• Canonical SMILES: OC(=O)Cn1ccc2c1ccc(c2)Br
• InChI: InChI=1S/C10H8BrNO2/c11-8-1-2-9-7(5-8)3-4-12(9)6-10(13)14/h1-5H,6H2,(H,13,14)
• InChIKey: RVDSTBFKTGJQCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-1H-indol-1-yl)acetic acid
• IUPAC Traditional name: (5-bromoindol-1-yl)acetic acid
• Synonyms: 2-(5-bromo-1H-indol-1-yl)acetic acid; (5-Bromo-1H-indol-1-yl)acetic acid

Database IDs

• MDL Number: MFCD09476492
• PubChem SID: 162025777
• PubChem CID: 16495738

CALCULATED PROPERTIES

• Acid pKa: 3.325243
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.38354638
• LogD (pH = 7.4): -0.878211
• Log P: 2.54242
• Molar Refractivity: 55.7486 cm^3
• Polarizability: 22.4934 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false