3-(5-bromo-1H-indol-3-yl)propanoic acid

• ChemBase ID: 800851
• Molecular Formular: C11H10BrNO2
• Molecular Mass: 268.1066
• Monoisotopic Mass: 266.98949057
• SMILES: C(=O)(CCc1c[nH]c2c1cc(cc2)Br)O
• Canonical SMILES: OC(=O)CCc1c[nH]c2c1cc(Br)cc2
• InChI: InChI=1S/C11H10BrNO2/c12-8-2-3-10-9(5-8)7(6-13-10)1-4-11(14)15/h2-3,5-6,13H,1,4H2,(H,14,15)
• InChIKey: DRCUGRYTGTWNRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-bromo-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 3-(5-bromo-1H-indol-3-yl)propanoic acid
• Synonyms: 3-(5-Bromo-1H-indol-3-yl)-propionic acid

Database IDs

• CAS Number: 54904-23-3

CALCULATED PROPERTIES

• Acid pKa: 3.7058616
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1299335
• LogD (pH = 7.4): -0.38002506
• Log P: 2.9230773
• Molar Refractivity: 60.6759 cm^3
• Polarizability: 24.314716 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%