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

• ChemBase ID: 465736
• Molecular Formular: C23H18FN3O
• Molecular Mass: 371.4069232
• Monoisotopic Mass: 371.14339043
• SMILES: c12C(N(C(=O)c3ccc(cc3)F)CCc1c1c([nH]2)cccc1)c1ncccc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C23H18FN3O/c24-16-10-8-15(9-11-16)23(28)27-14-12-18-17-5-1-2-6-19(17)26-21(18)22(27)20-7-3-4-13-25-20/h1-11,13,22,26H,12,14H2
• InChIKey: GVZXHPVWCBXWJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.143905
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9918163
• LogD (pH = 7.4): 3.9972243
• Log P: 3.9972937
• Molar Refractivity: 105.7112 cm^3
• Polarizability: 41.089764 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: 3.35
• LOG S: -6.28
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2