1-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 204994
• Molecular Formular: C23H20FN3O2
• Molecular Mass: 389.4222032
• Monoisotopic Mass: 389.15395512
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)F)C(=O)NCC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C23H20FN3O2/c24-15-9-7-14(8-10-15)21-22-18(17-5-1-2-6-19(17)26-22)12-20(27-21)23(28)25-13-16-4-3-11-29-16/h1-2,5-10,12,16,26H,3-4,11,13H2,(H,25,28)
• InChIKey: AXSGJZFDQFXCKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: 1-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164260904
• PubChem CID: 5892137

CALCULATED PROPERTIES

• Acid pKa: 12.393917
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9277408
• LogD (pH = 7.4): 3.9277427
• Log P: 3.9277465
• Molar Refractivity: 108.1537 cm^3
• Polarizability: 44.78837 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds