2-(cyclohex-1-en-1-yl)-1-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one

• ChemBase ID: 573070
• Molecular Formular: C24H25N3O
• Molecular Mass: 371.4748
• Monoisotopic Mass: 371.19976244
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)C(=O)CC1=CCCCC1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)CC1=CCCCC1
• InChI: InChI=1S/C24H25N3O/c28-22(16-17-8-2-1-3-9-17)27-15-13-19-18-10-4-5-11-20(18)26-23(19)24(27)21-12-6-7-14-25-21/h4-8,10-12,14,24,26H,1-3,9,13,15-16H2
• InChIKey: UXLKTBRVFQDVKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohex-1-en-1-yl)-1-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one
• IUPAC Traditional name: 2-(cyclohex-1-en-1-yl)-1-[1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethanone
• Synonyms: 2-(1-cyclohexen-1-ylacetyl)-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1441765
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.89146
• LogD (pH = 7.4): 3.896872
• Log P: 3.8969417
• Molar Refractivity: 111.4516 cm^3
• Polarizability: 44.03742 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.06
• LOG S: -6.38
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3