2-methoxy-1-[1-(3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one

• ChemBase ID: 785683
• Molecular Formular: C21H22N2O2
• Molecular Mass: 334.41158
• Monoisotopic Mass: 334.16812795
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(ccc1)C)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCc2c(C1c1cccc(c1)C)[nH]c1c2cccc1
• InChI: InChI=1S/C21H22N2O2/c1-14-6-5-7-15(12-14)21-20-17(10-11-23(21)19(24)13-25-2)16-8-3-4-9-18(16)22-20/h3-9,12,21-22H,10-11,13H2,1-2H3
• InChIKey: CHKVUYMBQXGZLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-[1-(3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-[1-(3-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethanone
• Synonyms: 2-(methoxyacetyl)-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.180264
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3237286
• LogD (pH = 7.4): 3.3237286
• Log P: 3.3237286
• Molar Refractivity: 98.9229 cm^3
• Polarizability: 39.133232 Å^3
• Polar Surface Area: 45.33 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: 3.01
• LOG S: -4.33
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 2