(2E)-3-(1H-indol-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one

• ChemBase ID: 186062
• Molecular Formular: C18H15NO2
• Molecular Mass: 277.3172
• Monoisotopic Mass: 277.11027873
• SMILES: [nH]1cc(/C=C/C(=O)c2ccc(cc2)OC)c2c1cccc2
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=C/c1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H15NO2/c1-21-15-9-6-13(7-10-15)18(20)11-8-14-12-19-17-5-3-2-4-16(14)17/h2-12,19H,1H3/b11-8+
• InChIKey: BMNUDXIDFCLLMM-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(1H-indol-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(1H-indol-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one

Database IDs

• PubChem SID: 164241972
• PubChem CID: 5760930

CALCULATED PROPERTIES

• Acid pKa: 16.06817
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8314161
• LogD (pH = 7.4): 3.8314161
• Log P: 3.8314161
• Molar Refractivity: 84.4267 cm^3
• Polarizability: 33.114365 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds