1-[1-(1H-indol-3-yl)-1,2-dihydroisoquinolin-2-yl]ethan-1-one

• ChemBase ID: 181694
• Molecular Formular: C19H16N2O
• Molecular Mass: 288.34314
• Monoisotopic Mass: 288.12626314
• SMILES: c1(C2N(C=Cc3c2cccc3)C(=O)C)c[nH]c2c1cccc2
• Canonical SMILES: CC(=O)N1C=Cc2c(C1c1c[nH]c3c1cccc3)cccc2
• InChI: InChI=1S/C19H16N2O/c1-13(22)21-11-10-14-6-2-3-7-15(14)19(21)17-12-20-18-9-5-4-8-16(17)18/h2-12,19-20H,1H3
• InChIKey: YCHXQUZTRTXQKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1H-indol-3-yl)-1,2-dihydroisoquinolin-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[1-(1H-indol-3-yl)-1H-isoquinolin-2-yl]ethanone

Database IDs

• PubChem SID: 164237604
• PubChem CID: 2828443

CALCULATED PROPERTIES

• Acid pKa: 14.858132
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1591067
• LogD (pH = 7.4): 3.1591067
• Log P: 3.1591067
• Molar Refractivity: 87.6439 cm^3
• Polarizability: 34.711834 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds