2-{[1-(4-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyridine

• ChemBase ID: 607050
• Molecular Formular: C25H25N3O
• Molecular Mass: 383.4855
• Monoisotopic Mass: 383.19976244
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)OCC)Cc1ncccc1
• Canonical SMILES: CCOc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1ccccn1
• InChI: InChI=1S/C25H25N3O/c1-2-29-20-12-10-18(11-13-20)25-24-22(21-8-3-4-9-23(21)27-24)14-16-28(25)17-19-7-5-6-15-26-19/h3-13,15,25,27H,2,14,16-17H2,1H3
• InChIKey: OYCAFNWGNPEBNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(4-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyridine
• IUPAC Traditional name: 2-{[1-(4-ethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyridine
• Synonyms: 1-(4-ethoxyphenyl)-2-(2-pyridinylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.271534
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3342586
• LogD (pH = 7.4): 4.5415382
• Log P: 4.544944
• Molar Refractivity: 116.3024 cm^3
• Polarizability: 46.35013 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.53
• LOG S: -5.37
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3