ethyl (2E)-3-(1H-indol-3-yl)prop-2-enoate

• ChemBase ID: 302108
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: CCOC(=O)/C=C/c1c[nH]c2c1cccc2
• Canonical SMILES: CCOC(=O)/C=C/c1c[nH]c2c1cccc2
• InChI: InChI=1S/C13H13NO2/c1-2-16-13(15)8-7-10-9-14-12-6-4-3-5-11(10)12/h3-9,14H,2H2,1H3/b8-7+
• InChIKey: OQJSITNIWIYWPU-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-3-(1H-indol-3-yl)prop-2-enoate
• IUPAC Traditional name: ethyl (2E)-3-(1H-indol-3-yl)prop-2-enoate
• Synonyms: Indole-3-acrylic acid ethyl ester; Ethyl indole-3-acrylate; 吲哚-3-丙烯酸乙酯

Database IDs

• CAS Number: 15181-86-9
• MDL Number: MFCD00051947
• Beilstein Number: 476317

CALCULATED PROPERTIES

• Acid pKa: 16.10864
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9708836
• LogD (pH = 7.4): 2.9708836
• Log P: 2.9708836
• Molar Refractivity: 63.6641 cm^3
• Polarizability: 25.363142 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-122°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%