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

• ChemBase ID: 813057
• Molecular Formular: C14H12ClNO4
• Molecular Mass: 293.70238
• Monoisotopic Mass: 293.04548555
• SMILES: c1(c(c2cc(ccc2[nH]1)Cl)C=CC(=O)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1C=CC(=O)O)cc(cc2)Cl
• InChI: InChI=1S/C14H12ClNO4/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: FJAKZAZXMRSESS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 885273-63-2

CALCULATED PROPERTIES

• Acid pKa: 4.2185087
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8179941
• LogD (pH = 7.4): 0.09837313
• Log P: 3.119179
• Molar Refractivity: 75.6026 cm^3
• Polarizability: 29.559723 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%