1-[1-(2-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(pyridin-2-yl)propan-1-one

• ChemBase ID: 343994
• Molecular Formular: C27H27N3O2
• Molecular Mass: 425.52218
• Monoisotopic Mass: 425.21032712
• SMILES: c12C(N(C(=O)CCc3ncccc3)CCc1c1c([nH]2)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)CCc1ccccn1
• InChI: InChI=1S/C27H27N3O2/c1-2-32-24-13-6-4-11-22(24)27-26-21(20-10-3-5-12-23(20)29-26)16-18-30(27)25(31)15-14-19-9-7-8-17-28-19/h3-13,17,27,29H,2,14-16,18H2,1H3
• InChIKey: GQSQENCCPQFFNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(pyridin-2-yl)propan-1-one
• IUPAC Traditional name: 1-[1-(2-ethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(pyridin-2-yl)propan-1-one
• Synonyms: 1-(2-ethoxyphenyl)-2-[3-(2-pyridinyl)propanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.178155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.072558
• LogD (pH = 7.4): 4.118102
• Log P: 4.1187177
• Molar Refractivity: 125.3823 cm^3
• Polarizability: 49.742477 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.24
• LOG S: -6.68
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4