1-{8-methyl-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: 190609
• Molecular Formular: C23H25N3O
• Molecular Mass: 359.4641
• Monoisotopic Mass: 359.19976244
• SMILES: c12c([nH]c3c1cc(cc3)C)CCN(C2)C(=O)CN1Cc2c(CC1)cccc2
• Canonical SMILES: Cc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H25N3O/c1-16-6-7-21-19(12-16)20-14-26(11-9-22(20)24-21)23(27)15-25-10-8-17-4-2-3-5-18(17)13-25/h2-7,12,24H,8-11,13-15H2,1H3
• InChIKey: VXEQEAZABFUMNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246519
• PubChem CID: 1745637

CALCULATED PROPERTIES

• Acid pKa: 15.775931
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2664778
• LogD (pH = 7.4): 2.8503284
• Log P: 3.1407685
• Molar Refractivity: 109.6483 cm^3
• Polarizability: 42.869995 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Rotamers (3:2)
• Classification: Derivatives & analogs of Natural Compounds