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

• ChemBase ID: 224675
• Molecular Formular: C20H20N2O
• Molecular Mass: 304.3856
• Monoisotopic Mass: 304.15756327
• SMILES: N1(C(=O)CCn2ccc3c2cccc3)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCn1ccc2c1cccc2
• InChI: InChI=1S/C20H20N2O/c23-20(22-13-9-16-5-1-2-7-18(16)15-22)11-14-21-12-10-17-6-3-4-8-19(17)21/h1-8,10,12H,9,11,13-15H2
• InChIKey: JKAPQBWQOKEHJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280585
• PubChem CID: 18108245

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.415451
• LogD (pH = 7.4): 3.415451
• Log P: 3.415451
• Molar Refractivity: 92.363 cm^3
• Polarizability: 36.718426 Å^3
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds