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

• ChemBase ID: 259790
• Molecular Formular: C11H10BrNO2
• Molecular Mass: 268.1066
• Monoisotopic Mass: 266.98949057
• SMILES: n1(c(c(c2c1cccc2)Br)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c2ccccc2c(c1C)Br
• InChI: InChI=1S/C11H10BrNO2/c1-7-11(12)8-4-2-3-5-9(8)13(7)6-10(14)15/h2-5H,6H2,1H3,(H,14,15)
• InChIKey: JNJPGTYCGBTATE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09740721
• PubChem SID: 164315700
• PubChem CID: 16793896

CALCULATED PROPERTIES

• Acid pKa: 3.4335752
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.68654704
• LogD (pH = 7.4): -0.65220004
• Log P: 2.741981
• Molar Refractivity: 60.8983 cm^3
• Polarizability: 24.249826 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.398

Product Information

• Purity: 95%