4-{1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl}morpholine

• ChemBase ID: 189858
• Molecular Formular: C22H19N3O2
• Molecular Mass: 357.40516
• Monoisotopic Mass: 357.14772686
• SMILES: c12c(cc(nc2c2ccccc2)C(=O)N2CCOCC2)c2c([nH]1)cccc2
• Canonical SMILES: O=C(c1nc(c2ccccc2)c2c(c1)c1ccccc1[nH]2)N1CCOCC1
• InChI: InChI=1S/C22H19N3O2/c26-22(25-10-12-27-13-11-25)19-14-17-16-8-4-5-9-18(16)23-21(17)20(24-19)15-6-2-1-3-7-15/h1-9,14,23H,10-13H2
• InChIKey: PZELMCNXHXYRLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl}morpholine
• IUPAC Traditional name: 4-{1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl}morpholine

Database IDs

• PubChem SID: 164245768
• PubChem CID: 5580479

CALCULATED PROPERTIES

• Acid pKa: 12.358451
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3716266
• LogD (pH = 7.4): 3.371627
• Log P: 3.3716311
• Molar Refractivity: 103.6538 cm^3
• Polarizability: 43.38328 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds