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

• ChemBase ID: 191602
• Molecular Formular: C19H17NO2
• Molecular Mass: 291.34378
• Monoisotopic Mass: 291.12592879
• SMILES: n1(cc(c2c1cccc2)/C=C/C(=O)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=C/c1cn(c2c1cccc2)C
• InChI: InChI=1S/C19H17NO2/c1-20-13-15(17-5-3-4-6-18(17)20)9-12-19(21)14-7-10-16(22-2)11-8-14/h3-13H,1-2H3/b12-9+
• InChIKey: SFBMORDUSNFOIP-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247512
• PubChem CID: 5729087

CALCULATED PROPERTIES

• LogD (pH = 5.5): 4.0550923
• LogD (pH = 7.4): 4.0550923
• Log P: 4.0550923
• Molar Refractivity: 89.3234 cm^3
• Polarizability: 34.876595 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.64492
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds