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

• ChemBase ID: 198609
• Molecular Formular: C19H18N2O
• Molecular Mass: 290.35902
• Monoisotopic Mass: 290.14191321
• SMILES: c1(c[nH]c2c1cccc2)C(=O)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1c[nH]c2c1cccc2)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H18N2O/c22-19(17-11-20-18-8-4-3-7-16(17)18)13-21-10-9-14-5-1-2-6-15(14)12-21/h1-8,11,20H,9-10,12-13H2
• InChIKey: HMDFCJGKVMBELC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(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-(1H-indol-3-yl)ethanone

Database IDs

• PubChem SID: 164254519
• PubChem CID: 907786

CALCULATED PROPERTIES

• Acid pKa: 13.192827
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6915361
• LogD (pH = 7.4): 3.1130562
• Log P: 3.2855155
• Molar Refractivity: 88.8985 cm^3
• Polarizability: 35.189796 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds