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

• ChemBase ID: 219903
• Molecular Formular: C19H17NO3
• Molecular Mass: 307.34318
• Monoisotopic Mass: 307.12084341
• SMILES: [nH]1cc(/C=C/C(=O)c2cc(c(cc2)OC)OC)c2c1cccc2
• Canonical SMILES: COc1cc(ccc1OC)C(=O)/C=C/c1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H17NO3/c1-22-18-10-8-13(11-19(18)23-2)17(21)9-7-14-12-20-16-6-4-3-5-15(14)16/h3-12,20H,1-2H3/b9-7+
• InChIKey: WHQKFHYEADSDIL-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275813
• PubChem CID: 10614672

CALCULATED PROPERTIES

• Acid pKa: 16.029957
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6737447
• LogD (pH = 7.4): 3.6737447
• Log P: 3.6737447
• Molar Refractivity: 90.8899 cm^3
• Polarizability: 35.597954 Å^3
• Polar Surface Area: 51.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds