5-[1-(3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]quinoxaline

• ChemBase ID: 628697
• Molecular Formular: C27H22N4O2
• Molecular Mass: 434.48918
• Monoisotopic Mass: 434.17427596
• SMILES: N1(C(=O)c2c3nccnc3ccc2)C(c2c(c3c([nH]2)cccc3)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C27H22N4O2/c1-33-18-7-4-6-17(16-18)26-25-20(19-8-2-3-10-22(19)30-25)12-15-31(26)27(32)21-9-5-11-23-24(21)29-14-13-28-23/h2-11,13-14,16,26,30H,12,15H2,1H3
• InChIKey: JBRITMCUWHAYNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]quinoxaline
• IUPAC Traditional name: 5-[1-(3-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]quinoxaline
• Synonyms: 1-(3-methoxyphenyl)-2-(5-quinoxalinylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.180004
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.006761
• LogD (pH = 7.4): 4.0067644
• Log P: 4.0067644
• Molar Refractivity: 125.9544 cm^3
• Polarizability: 50.647747 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.98
• LOG S: -6.17
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 2