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

• ChemBase ID: 678664
• Molecular Formular: C22H19FN2O
• Molecular Mass: 346.3974632
• Monoisotopic Mass: 346.14814146
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(F)cccc1)Cc1occc1
• Canonical SMILES: Fc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)Cc1ccco1
• InChI: InChI=1S/C22H19FN2O/c23-19-9-3-1-8-18(19)22-21-17(16-7-2-4-10-20(16)24-21)11-12-25(22)14-15-6-5-13-26-15/h1-10,13,22,24H,11-12,14H2
• InChIKey: QSUQBSMNAVBQGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-2-(furan-2-ylmethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 1-(2-fluorophenyl)-2-(furan-2-ylmethyl)-1H,3H,4H,9H-pyrido[3,4-b]indole
• Synonyms: 1-(2-fluorophenyl)-2-(2-furylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.2693
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.34824
• LogD (pH = 7.4): 4.6785965
• Log P: 4.684956
• Molar Refractivity: 100.377 cm^3
• Polarizability: 39.322353 Å^3
• Polar Surface Area: 32.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.9
• LOG S: -4.81
• Polar Surface Area: 32.17 Å^2
• Rotatable Bonds: 3