1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethan-1-one

• ChemBase ID: 189322
• Molecular Formular: C23H31N3O
• Molecular Mass: 365.51174
• Monoisotopic Mass: 365.24671263
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CN1C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)CN1CC2(CC1CC(C2)(C)C)C
• InChI: InChI=1S/C23H31N3O/c1-22(2)10-16-11-23(3,14-22)15-26(16)13-21(27)25-9-8-20-18(12-25)17-6-4-5-7-19(17)24-20/h4-7,16,24H,8-15H2,1-3H3
• InChIKey: PEVHSLDAYIFANO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethan-1-one
• IUPAC Traditional name: 1-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethanone

Database IDs

• PubChem SID: 164245232
• PubChem CID: 3753571

CALCULATED PROPERTIES

• Acid pKa: 15.514244
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.15351477
• LogD (pH = 7.4): 1.4132589
• Log P: 3.0741944
• Molar Refractivity: 109.2599 cm^3
• Polarizability: 43.741745 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds