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

• ChemBase ID: 192487
• Molecular Formular: C18H14BrNO2
• Molecular Mass: 356.21326
• Monoisotopic Mass: 355.02079069
• SMILES: c1(c2c([nH]c1)ccc(c2)OC)/C=C/C(=O)c1ccc(cc1)Br
• Canonical SMILES: COc1ccc2c(c1)c(/C=C/C(=O)c1ccc(cc1)Br)c[nH]2
• InChI: InChI=1S/C18H14BrNO2/c1-22-15-7-8-17-16(10-15)13(11-20-17)4-9-18(21)12-2-5-14(19)6-3-12/h2-11,20H,1H3/b9-4+
• InChIKey: QYYQAGWIUYGFOD-RUDMXATFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248397
• PubChem CID: 5908083

CALCULATED PROPERTIES

• Acid pKa: 16.217592
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6001687
• LogD (pH = 7.4): 4.6001687
• Log P: 4.6001687
• Molar Refractivity: 92.0495 cm^3
• Polarizability: 35.70629 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