(1Z,4E)-1-hydroxy-5-(1H-indol-3-yl)-1-phenylpenta-1,4-dien-3-one

• ChemBase ID: 226111
• Molecular Formular: C19H15NO2
• Molecular Mass: 289.3279
• Monoisotopic Mass: 289.11027873
• SMILES: C(=C(\c1ccccc1)/O)/C(=O)/C=C/c1c[nH]c2c1cccc2
• Canonical SMILES: O=C(/C=C(/c1ccccc1)\O)/C=C/c1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H15NO2/c21-16(12-19(22)14-6-2-1-3-7-14)11-10-15-13-20-18-9-5-4-8-17(15)18/h1-13,20,22H/b11-10+,19-12-
• InChIKey: JHVGLDQLTODGLI-XXGYVPGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1Z,4E)-1-hydroxy-5-(1H-indol-3-yl)-1-phenylpenta-1,4-dien-3-one
• IUPAC Traditional name: (1Z,4E)-1-hydroxy-5-(1H-indol-3-yl)-1-phenylpenta-1,4-dien-3-one

Database IDs

• PubChem SID: 164282021
• PubChem CID: 71692088

CALCULATED PROPERTIES

• Acid pKa: 8.687456
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.1700773
• LogD (pH = 7.4): 4.1485467
• Log P: 4.1703587
• Molar Refractivity: 90.006 cm^3
• Polarizability: 34.76001 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds