(2E)-3-(5,6-dichloro-1H-indol-2-yl)prop-2-enoic acid

• ChemBase ID: 280329
• Molecular Formular: C11H7Cl2NO2
• Molecular Mass: 256.08478
• Monoisotopic Mass: 254.98538383
• SMILES: [nH]1c2c(cc1/C=C/C(=O)O)cc(c(c2)Cl)Cl
• Canonical SMILES: OC(=O)/C=C/c1[nH]c2c(c1)cc(c(c2)Cl)Cl
• InChI: InChI=1S/C11H7Cl2NO2/c12-8-4-6-3-7(1-2-11(15)16)14-10(6)5-9(8)13/h1-5,14H,(H,15,16)/b2-1+
• InChIKey: BWKDEZOQVJNGDH-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(5,6-dichloro-1H-indol-2-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(5,6-dichloro-1H-indol-2-yl)prop-2-enoic acid
• Synonyms: 3-(5,6-dichloro-1H-indol-2-yl)acrylic acid

Database IDs

• MDL Number: MFCD09802226
• PubChem SID: 180665860
• PubChem CID: 22397556

CALCULATED PROPERTIES

• Acid pKa: 3.7946408
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6555667
• LogD (pH = 7.4): 0.09810316
• Log P: 3.3629386
• Molar Refractivity: 63.6335 cm^3
• Polarizability: 25.182215 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.762

Product Information

• Purity: 95%