1-(2,2-dimethyloxan-4-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase ID: 182705
• Molecular Formular: C18H24N2O
• Molecular Mass: 284.39596
• Monoisotopic Mass: 284.1888634
• SMILES: c12[nH]c3c(c1CCNC2C1CC(OCC1)(C)C)cccc3
• Canonical SMILES: CC1(C)OCCC(C1)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C18H24N2O/c1-18(2)11-12(8-10-21-18)16-17-14(7-9-19-16)13-5-3-4-6-15(13)20-17/h3-6,12,16,19-20H,7-11H2,1-2H3
• InChIKey: TYMZPQWLYHQVOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-dimethyloxan-4-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 1-(2,2-dimethyloxan-4-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

Database IDs

• PubChem SID: 164238615
• PubChem CID: 4296761

CALCULATED PROPERTIES

• Acid pKa: 16.376793
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.38717064
• LogD (pH = 7.4): 0.78708094
• Log P: 2.768952
• Molar Refractivity: 85.6003 cm^3
• Polarizability: 34.682735 Å^3
• Polar Surface Area: 37.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds