2-[2-(thiophene-2-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine

• ChemBase ID: 323101
• Molecular Formular: C21H17N3OS
• Molecular Mass: 359.44418
• Monoisotopic Mass: 359.10923318
• SMILES: c12C(N(C(=O)c3sccc3)CCc1c1c([nH]2)cccc1)c1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)c1cccs1
• InChI: InChI=1S/C21H17N3OS/c25-21(18-9-5-13-26-18)24-12-10-15-14-6-1-2-7-16(14)23-19(15)20(24)17-8-3-4-11-22-17/h1-9,11,13,20,23H,10,12H2
• InChIKey: ILCYFYGUSIKWMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(thiophene-2-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine
• IUPAC Traditional name: 2-[2-(thiophene-2-carbonyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine
• Synonyms: 1-(2-pyridinyl)-2-(2-thienylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.143894
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.761996
• LogD (pH = 7.4): 3.7674038
• Log P: 3.7674732
• Molar Refractivity: 102.3847 cm^3
• Polarizability: 40.112686 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.91
• LOG S: -5.56
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2