3-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1,2-dimethyl-1H-indol-5-ol

• ChemBase ID: 658016
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: c1(C(=O)N2C(c3n(ccc3)CC2)CC)c(n(c2c1cc(cc2)O)C)C
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1c(C)n(c2c1cc(O)cc2)C
• InChI: InChI=1S/C20H23N3O2/c1-4-16-18-6-5-9-22(18)10-11-23(16)20(25)19-13(2)21(3)17-8-7-14(24)12-15(17)19/h5-9,12,16,24H,4,10-11H2,1-3H3
• InChIKey: RCYNWDHDUZMDOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1,2-dimethyl-1H-indol-5-ol
• IUPAC Traditional name: 3-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1,2-dimethylindol-5-ol
• Synonyms: 3-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]-1,2-dimethyl-1H-indol-5-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.499594
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.205236
• LogD (pH = 7.4): 3.2018616
• Log P: 3.205279
• Molar Refractivity: 99.163 cm^3
• Polarizability: 38.278084 Å^3
• Polar Surface Area: 50.4 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: 3.08
• LOG S: -3.71
• Polar Surface Area: 50.4 Å^2
• Rotatable Bonds: 2