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

• ChemBase ID: 221388
• Molecular Formular: C20H20N2O2
• Molecular Mass: 320.385
• Monoisotopic Mass: 320.15247789
• SMILES: n1(c2c(cc1)cc(cc2)OC)CC(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1ccc2c(c1)ccn2CC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H20N2O2/c1-24-18-6-7-19-16(12-18)9-10-21(19)14-20(23)22-11-8-15-4-2-3-5-17(15)13-22/h2-7,9-10,12H,8,11,13-14H2,1H3
• InChIKey: PZOYABWSAJDLRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277298
• PubChem CID: 29147230

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.020767
• LogD (pH = 7.4): 3.020767
• Log P: 3.020767
• Molar Refractivity: 94.1268 cm^3
• Polarizability: 37.35261 Å^3
• Polar Surface Area: 34.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds