4-[1-(4-fluorophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]morpholine

• ChemBase ID: 205779
• Molecular Formular: C22H18FN3O2
• Molecular Mass: 375.3956232
• Monoisotopic Mass: 375.13830505
• SMILES: c12c(cc(nc2c2ccc(cc2)F)C(=O)N2CCOCC2)c2c([nH]1)cccc2
• Canonical SMILES: Fc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H18FN3O2/c23-15-7-5-14(6-8-15)20-21-17(16-3-1-2-4-18(16)24-21)13-19(25-20)22(27)26-9-11-28-12-10-26/h1-8,13,24H,9-12H2
• InChIKey: ZZBHHFHSWCQMDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(4-fluorophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]morpholine
• IUPAC Traditional name: 4-[1-(4-fluorophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]morpholine

Database IDs

• PubChem SID: 164261689
• PubChem CID: 5576086

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.5143292
• Log P: 3.5143332
• Molar Refractivity: 103.8702 cm^3
• Polarizability: 42.942417 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.3759365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.514328

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds