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

• ChemBase ID: 813054
• Molecular Formular: C14H12N2O6
• Molecular Mass: 304.25488
• Monoisotopic Mass: 304.06953611
• SMILES: c1(c(c2cc(ccc2[nH]1)[N+](=O)[O-])C=CC(=O)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1C=CC(=O)O)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C14H12N2O6/c1-2-22-14(19)13-9(4-6-12(17)18)10-7-8(16(20)21)3-5-11(10)15-13/h3-7,15H,2H2,1H3,(H,17,18)
• InChIKey: DAKYHZYBCBZETG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 885273-59-6

CALCULATED PROPERTIES

• Acid pKa: 3.7881675
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.74149126
• LogD (pH = 7.4): -0.8128751
• Log P: 2.4551184
• Molar Refractivity: 77.1183 cm^3
• Polarizability: 29.603981 Å^3
• Polar Surface Area: 122.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%