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

• ChemBase ID: 182839
• Molecular Formular: C23H36N2O
• Molecular Mass: 356.54474
• Monoisotopic Mass: 356.28276378
• SMILES: N1C2C(c3c1ccc(c3)OC)CCN=C2CCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCC1=NCCC2C1Nc1c2cc(cc1)OC
• InChI: InChI=1S/C23H36N2O/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/h13-14,17,19,23,25H,3-12,15-16H2,1-2H3
• InChIKey: CYZKFNCUYBQMOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238749
• PubChem CID: 3710841

CALCULATED PROPERTIES

• Acid pKa: 19.421871
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.838864
• LogD (pH = 7.4): 6.0755553
• Log P: 6.1772375
• Molar Refractivity: 111.1353 cm^3
• Polarizability: 42.66635 Å^3
• Polar Surface Area: 33.62 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds