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

• ChemBase ID: 579968
• Molecular Formular: C22H19FN2O
• Molecular Mass: 346.3974632
• Monoisotopic Mass: 346.14814146
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)F)Cc1cocc1
• Canonical SMILES: Fc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cocc1
• InChI: InChI=1S/C22H19FN2O/c23-17-7-5-16(6-8-17)22-21-19(18-3-1-2-4-20(18)24-21)9-11-25(22)13-15-10-12-26-14-15/h1-8,10,12,14,22,24H,9,11,13H2
• InChIKey: ZNXMBDFSVCVSTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.271564
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.353854
• LogD (pH = 7.4): 4.7564135
• Log P: 4.764955
• Molar Refractivity: 100.4995 cm^3
• Polarizability: 39.32177 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: -4.56
• Polar Surface Area: 32.17 Å^2
• Rotatable Bonds: 3