1-(5-methoxy-1H-indol-3-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase ID: 199612
• Molecular Formular: C20H20N2O2
• Molecular Mass: 320.385
• Monoisotopic Mass: 320.15247789
• SMILES: c1(c2c([nH]c1)ccc(c2)OC)C(=O)CN1Cc2c(CC1)cccc2
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)C(=O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H20N2O2/c1-24-16-6-7-19-17(10-16)18(11-21-19)20(23)13-22-9-8-14-4-2-3-5-15(14)12-22/h2-7,10-11,21H,8-9,12-13H2,1H3
• InChIKey: PWIIWVQEQRCGTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methoxy-1H-indol-3-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(5-methoxy-1H-indol-3-yl)ethanone

Database IDs

• PubChem SID: 164255522
• PubChem CID: 908194

CALCULATED PROPERTIES

• Acid pKa: 13.441859
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6207446
• LogD (pH = 7.4): 2.9829838
• Log P: 3.127844
• Molar Refractivity: 95.3617 cm^3
• Polarizability: 37.66634 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds