1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pentan-1-one

• ChemBase ID: 220670
• Molecular Formular: C17H22N2O2
• Molecular Mass: 286.36878
• Monoisotopic Mass: 286.16812795
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCCC
• Canonical SMILES: CCCCC(=O)N1CCc2c(C1)c1cc(OC)ccc1[nH]2
• InChI: InChI=1S/C17H22N2O2/c1-3-4-5-17(20)19-9-8-16-14(11-19)13-10-12(21-2)6-7-15(13)18-16/h6-7,10,18H,3-5,8-9,11H2,1-2H3
• InChIKey: XIOFWEFCONCFJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276580
• PubChem CID: 42506687

CALCULATED PROPERTIES

• Acid pKa: 15.842883
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4034882
• LogD (pH = 7.4): 2.4034889
• Log P: 2.4034889
• Molar Refractivity: 83.548 cm^3
• Polarizability: 33.2661 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds