(2E)-3-(5-methoxy-1H-indol-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one

• ChemBase ID: 192289
• Molecular Formular: C19H17NO3
• Molecular Mass: 307.34318
• Monoisotopic Mass: 307.12084341
• SMILES: c1(c2c([nH]c1)ccc(c2)OC)/C=C/C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=C/c1c[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C19H17NO3/c1-22-15-6-3-13(4-7-15)19(21)10-5-14-12-20-18-9-8-16(23-2)11-17(14)18/h3-12,20H,1-2H3/b10-5+
• InChIKey: LNQJNYWOIYHUQL-BJMVGYQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(5-methoxy-1H-indol-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(5-methoxy-1H-indol-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one

Database IDs

• PubChem SID: 164248199
• PubChem CID: 5917658

CALCULATED PROPERTIES

• Acid pKa: 16.29606
• 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: 35.595257 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