3-[2-(quinoxalin-5-ylmethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]phenol

• ChemBase ID: 463301
• Molecular Formular: C26H22N4O
• Molecular Mass: 406.47908
• Monoisotopic Mass: 406.17936134
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(O)ccc1)Cc1c2nccnc2ccc1
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cccc2c1nccn2
• InChI: InChI=1S/C26H22N4O/c31-19-7-3-5-17(15-19)26-25-21(20-8-1-2-9-22(20)29-25)11-14-30(26)16-18-6-4-10-23-24(18)28-13-12-27-23/h1-10,12-13,15,26,29,31H,11,14,16H2
• InChIKey: HVHZMWPNICPLRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(quinoxalin-5-ylmethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]phenol
• IUPAC Traditional name: 3-[2-(quinoxalin-5-ylmethyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]phenol
• Synonyms: 3-[2-(5-quinoxalinylmethyl)-2,3,4,9-tetrahydro-1H-beta-carbolin-1-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.38657
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.631642
• LogD (pH = 7.4): 4.4657025
• Log P: 4.504275
• Molar Refractivity: 121.143 cm^3
• Polarizability: 49.255756 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.05
• LOG S: -5.05
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 3