3-[4,6-dichloro-2-(ethoxycarbonyl)-1H-indol-3-yl]prop-2-enoic acid

• ChemBase ID: 813055
• Molecular Formular: C14H11Cl2NO4
• Molecular Mass: 328.14744
• Monoisotopic Mass: 327.0065132
• SMILES: c1(c(c2c(cc(cc2[nH]1)Cl)Cl)C=CC(=O)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1C=CC(=O)O)c(Cl)cc(c2)Cl
• InChI: InChI=1S/C14H11Cl2NO4/c1-2-21-14(20)13-8(3-4-11(18)19)12-9(16)5-7(15)6-10(12)17-13/h3-6,17H,2H2,1H3,(H,18,19)
• InChIKey: LKKCOOJMPHIVOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4,6-dichloro-2-(ethoxycarbonyl)-1H-indol-3-yl]prop-2-enoic acid
• IUPAC Traditional name: 3-[4,6-dichloro-2-(ethoxycarbonyl)-1H-indol-3-yl]prop-2-enoic acid
• Synonyms: ETHYL 3-(2-CARBOXY-VINYL)-4,6-DICHLORO-1H-INDOLE-2-CARBOXYLATE

Database IDs

• CAS Number: 159054-14-5

CALCULATED PROPERTIES

• Acid pKa: 4.068061
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2789652
• LogD (pH = 7.4): 0.60439754
• Log P: 3.7232237
• Molar Refractivity: 80.4074 cm^3
• Polarizability: 31.49411 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%