1-(2-hydroxyphenyl)-3-(1H-indol-2-yl)prop-2-en-1-one

• ChemBase ID: 83814
• Molecular Formular: C17H13NO2
• Molecular Mass: 263.29062
• Monoisotopic Mass: 263.09462866
• SMILES: [nH]1c(cc2c1cccc2)/C=C/C(=O)c1ccccc1O
• Canonical SMILES: O=C(c1ccccc1O)/C=C/c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C17H13NO2/c19-16-8-4-2-6-14(16)17(20)10-9-13-11-12-5-1-3-7-15(12)18-13/h1-11,18-19H
• InChIKey: UOKYIWRBACKXHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyphenyl)-3-(1H-indol-2-yl)prop-2-en-1-one
• IUPAC Traditional name: 1-(2-hydroxyphenyl)-3-(1H-indol-2-yl)prop-2-en-1-one
• Synonyms: 1-(2-hydroxyphenyl)-3-(1H-indol-2-yl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00180633
• PubChem SID: 162070931
• PubChem CID: 5839445

CALCULATED PROPERTIES

• Acid pKa: 8.192097
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.2546477
• LogD (pH = 7.4): 4.191043
• Log P: 4.255523
• Molar Refractivity: 79.8219 cm^3
• Polarizability: 31.194172 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true