5-{[1-(4-fluoro-3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}quinoxaline

• ChemBase ID: 534662
• Molecular Formular: C27H23FN4O
• Molecular Mass: 438.4961232
• Monoisotopic Mass: 438.1855896
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(c(cc1)F)OC)Cc1c2nccnc2ccc1
• Canonical SMILES: COc1cc(ccc1F)C1N(CCc2c1[nH]c1c2cccc1)Cc1cccc2c1nccn2
• InChI: InChI=1S/C27H23FN4O/c1-33-24-15-17(9-10-21(24)28)27-26-20(19-6-2-3-7-22(19)31-26)11-14-32(27)16-18-5-4-8-23-25(18)30-13-12-29-23/h2-10,12-13,15,27,31H,11,14,16H2,1H3
• InChIKey: FBOUNCXRBXMTDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[1-(4-fluoro-3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}quinoxaline
• IUPAC Traditional name: 5-{[1-(4-fluoro-3-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}quinoxaline
• Synonyms: 1-(4-fluoro-3-methoxyphenyl)-2-(5-quinoxalinylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.271532
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1969767
• LogD (pH = 7.4): 4.7770534
• Log P: 4.7928705
• Molar Refractivity: 125.8417 cm^3
• Polarizability: 50.735634 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.72
• LOG S: -5.67
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 3