2-(5-bromo-2-methyl-1H-indol-3-yl)acetic acid

• ChemBase ID: 122994
• Molecular Formular: C11H10BrNO2
• Molecular Mass: 268.1066
• Monoisotopic Mass: 266.98949057
• SMILES: c1(c([nH]c2c1cc(cc2)Br)C)CC(=O)O
• Canonical SMILES: Cc1c(CC(=O)O)c2c([nH]1)ccc(c2)Br
• InChI: InChI=1S/C11H10BrNO2/c1-6-8(5-11(14)15)9-4-7(12)2-3-10(9)13-6/h2-4,13H,5H2,1H3,(H,14,15)
• InChIKey: GYMIIVHLZZZWAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-2-methyl-1H-indol-3-yl)acetic acid
• IUPAC Traditional name: (5-bromo-2-methyl-1H-indol-3-yl)acetic acid; 2-(5-bromo-2-methyl-1H-indol-3-yl)acetic acid
• Synonyms: (5-bromo-2-methyl-1H-indol-3-yl)acetic acid; 2-(5-bromo-2-methyl-1H-indol-3-yl)acetic acid

Database IDs

• MDL Number: MFCD02664386
• PubChem SID: 162217347
• PubChem CID: 3963665

CALCULATED PROPERTIES

• Acid pKa: 3.621366
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8033278
• LogD (pH = 7.4): -0.6573937
• Log P: 2.67807
• Molar Refractivity: 61.2246 cm^3
• Polarizability: 24.239521 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.884

Product Information

• Purity: 95%