(2E)-3-(6-bromo-1H-indol-2-yl)prop-2-enoic acid

• ChemBase ID: 279959
• Molecular Formular: C11H8BrNO2
• Molecular Mass: 266.09072
• Monoisotopic Mass: 264.9738405
• SMILES: [nH]1c2c(cc1/C=C/C(=O)O)ccc(c2)Br
• Canonical SMILES: OC(=O)/C=C/c1cc2c([nH]1)cc(cc2)Br
• InChI: InChI=1S/C11H8BrNO2/c12-8-2-1-7-5-9(3-4-11(14)15)13-10(7)6-8/h1-6,13H,(H,14,15)/b4-3+
• InChIKey: OISGPYPNLZCPNR-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(6-bromo-1H-indol-2-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(6-bromo-1H-indol-2-yl)prop-2-enoic acid
• Synonyms: 3-(6-bromo-1H-indol-2-yl)acrylic acid

Database IDs

• MDL Number: MFCD08445124
• PubChem SID: 164335869
• PubChem CID: 16228543

CALCULATED PROPERTIES

• Acid pKa: 3.560421
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9900852
• LogD (pH = 7.4): -0.43284324
• Log P: 2.923602
• Molar Refractivity: 61.6467 cm^3
• Polarizability: 24.134249 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.26

Product Information

• Purity: 95%