2-(cyclohex-1-ene-1-carbonyl)-1-(4-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase ID: 351338
• Molecular Formular: C26H28N2O2
• Molecular Mass: 400.51272
• Monoisotopic Mass: 400.21507815
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)OCC)C(=O)C1=CCCCC1
• Canonical SMILES: CCOc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)C1=CCCCC1
• InChI: InChI=1S/C26H28N2O2/c1-2-30-20-14-12-18(13-15-20)25-24-22(21-10-6-7-11-23(21)27-24)16-17-28(25)26(29)19-8-4-3-5-9-19/h6-8,10-15,25,27H,2-5,9,16-17H2,1H3
• InChIKey: FSINVQHQOIQLOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohex-1-ene-1-carbonyl)-1-(4-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 2-(cyclohex-1-ene-1-carbonyl)-1-(4-ethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole
• Synonyms: 2-(1-cyclohexen-1-ylcarbonyl)-1-(4-ethoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.180043
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.147454
• LogD (pH = 7.4): 5.147455
• Log P: 5.147455
• Molar Refractivity: 120.7182 cm^3
• Polarizability: 47.452366 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.88
• LOG S: -6.97
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 2