1-{8-methoxy-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: 191417
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CN1Cc2c(CC1)cccc2
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H25N3O2/c1-28-18-6-7-21-19(12-18)20-14-26(11-9-22(20)24-21)23(27)15-25-10-8-16-4-2-3-5-17(16)13-25/h2-7,12,24H,8-11,13-15H2,1H3
• InChIKey: PTYSWLXSYVXHFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{8-methoxy-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-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethanone

Database IDs

• PubChem SID: 164247327
• PubChem CID: 1769817

CALCULATED PROPERTIES

• Acid pKa: 15.842874
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5900125
• LogD (pH = 7.4): 2.1765087
• Log P: 2.469676
• Molar Refractivity: 111.0703 cm^3
• Polarizability: 43.59226 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds