6-methoxy-1-undecyl-3H,4H,9H-pyrido[3,4-b]indole

• ChemBase ID: 183922
• Molecular Formular: C23H34N2O
• Molecular Mass: 354.52886
• Monoisotopic Mass: 354.26711372
• SMILES: c12[nH]c3c(c1CCN=C2CCCCCCCCCCC)cc(cc3)OC
• Canonical SMILES: CCCCCCCCCCCC1=NCCc2c1[nH]c1c2cc(cc1)OC
• InChI: InChI=1S/C23H34N2O/c1-3-4-5-6-7-8-9-10-11-12-22-23-19(15-16-24-22)20-17-18(26-2)13-14-21(20)25-23/h13-14,17,25H,3-12,15-16H2,1-2H3
• InChIKey: INIGDFMPVGSYTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-1-undecyl-3H,4H,9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 6-methoxy-1-undecyl-3H,4H,9H-pyrido[3,4-b]indole

Database IDs

• PubChem SID: 164239832
• PubChem CID: 5919125

CALCULATED PROPERTIES

• Acid pKa: 15.284641
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2576222
• LogD (pH = 7.4): 6.308746
• Log P: 6.369865
• Molar Refractivity: 110.1873 cm^3
• Polarizability: 43.820206 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds