2-(2,2-dimethyloxane-4-carbonyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase ID: 211121
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)C2CC(OCC2)(C)C)C1
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)C1CCOC(C1)(C)C
• InChI: InChI=1S/C19H24N2O2/c1-19(2)11-13(8-10-23-19)18(22)21-9-7-17-15(12-21)14-5-3-4-6-16(14)20-17/h3-6,13,20H,7-12H2,1-2H3
• InChIKey: UOTICQZRTZNIMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-dimethyloxane-4-carbonyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC Traditional name: 2-(2,2-dimethyloxane-4-carbonyl)-1H,3H,4H,5H-pyrido[4,3-b]indole

Database IDs

• PubChem SID: 164267031
• PubChem CID: 4837608

CALCULATED PROPERTIES

• Acid pKa: 15.514251
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0896418
• LogD (pH = 7.4): 2.0896444
• Log P: 2.0896447
• Molar Refractivity: 91.0636 cm^3
• Polarizability: 36.23822 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds