(2E)-3-(1,2-dimethyl-1H-indol-3-yl)-1-phenylprop-2-en-1-one

• ChemBase ID: 192394
• Molecular Formular: C19H17NO
• Molecular Mass: 275.34438
• Monoisotopic Mass: 275.13101417
• SMILES: n1(c(c(c2c1cccc2)/C=C/C(=O)c1ccccc1)C)C
• Canonical SMILES: O=C(c1ccccc1)/C=C/c1c2ccccc2n(c1C)C
• InChI: InChI=1S/C19H17NO/c1-14-16(17-10-6-7-11-18(17)20(14)2)12-13-19(21)15-8-4-3-5-9-15/h3-13H,1-2H3/b13-12+
• InChIKey: OCZTTYPHSZUWAB-OUKQBFOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(1,2-dimethyl-1H-indol-3-yl)-1-phenylprop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(1,2-dimethylindol-3-yl)-1-phenylprop-2-en-1-one

Database IDs

• PubChem SID: 164248304
• PubChem CID: 5921978

CALCULATED PROPERTIES

• Acid pKa: 16.54471
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.412325
• LogD (pH = 7.4): 4.412325
• Log P: 4.412325
• Molar Refractivity: 88.0099 cm^3
• Polarizability: 34.176838 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds