N-(5-{[1-(2-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}thiophen-2-yl)acetamide

• ChemBase ID: 411434
• Molecular Formular: C25H25N3OS
• Molecular Mass: 415.5505
• Monoisotopic Mass: 415.17183344
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(C)cccc1)Cc1sc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(s1)CN1CCc2c(C1c1ccccc1C)[nH]c1c2cccc1
• InChI: InChI=1S/C25H25N3OS/c1-16-7-3-4-8-19(16)25-24-21(20-9-5-6-10-22(20)27-24)13-14-28(25)15-18-11-12-23(30-18)26-17(2)29/h3-12,25,27H,13-15H2,1-2H3,(H,26,29)
• InChIKey: MABRRTIPWWIZLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-{[1-(2-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}thiophen-2-yl)acetamide
• IUPAC Traditional name: N-(5-{[1-(2-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}thiophen-2-yl)acetamide
• Synonyms: N-(5-{[1-(2-methylphenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]methyl}-2-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.175696
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.2106576
• LogD (pH = 7.4): 5.2524104
• Log P: 5.3120165
• Molar Refractivity: 123.7237 cm^3
• Polarizability: 48.13402 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.88
• LOG S: -5.89
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 4