3-[5-bromo-2-(ethoxycarbonyl)-1H-indol-3-yl]prop-2-enoic acid

• ChemBase ID: 813056
• Molecular Formular: C14H12BrNO4
• Molecular Mass: 338.15338
• Monoisotopic Mass: 336.99496987
• SMILES: c1(c(c2cc(ccc2[nH]1)Br)C=CC(=O)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1C=CC(=O)O)cc(cc2)Br
• InChI: InChI=1S/C14H12BrNO4/c1-2-20-14(19)13-9(4-6-12(17)18)10-7-8(15)3-5-11(10)16-13/h3-7,16H,2H2,1H3,(H,17,18)
• InChIKey: FSVMBOPUCLYWEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-bromo-2-(ethoxycarbonyl)-1H-indol-3-yl]prop-2-enoic acid
• IUPAC Traditional name: 3-[5-bromo-2-(ethoxycarbonyl)-1H-indol-3-yl]prop-2-enoic acid
• Synonyms: ETHYL 5-BROMO-3-(2-CARBOXY-VINYL)-1H-INDOLE-2-CARBOXYLATE

Database IDs

• CAS Number: 885273-61-0

CALCULATED PROPERTIES

• Acid pKa: 3.643503
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4305129
• LogD (pH = 7.4): -0.04349968
• Log P: 3.283887
• Molar Refractivity: 78.4206 cm^3
• Polarizability: 30.479128 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%