1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase ID: 188368
• Molecular Formular: C22H23N3O
• Molecular Mass: 345.43752
• Monoisotopic Mass: 345.18411237
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H23N3O/c26-22(15-24-11-9-16-5-1-2-6-17(16)13-24)25-12-10-21-19(14-25)18-7-3-4-8-20(18)23-21/h1-8,23H,9-15H2
• InChIKey: ACPVSAMQFPYNOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-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,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethanone

Database IDs

• PubChem SID: 164244278
• PubChem CID: 904208

CALCULATED PROPERTIES

• Acid pKa: 15.514243
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7632592
• LogD (pH = 7.4): 2.3420358
• Log P: 2.6273472
• Molar Refractivity: 104.6071 cm^3
• Polarizability: 41.105072 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds