1-{1-[(1-ethyl-1H-indol-3-yl)methyl]piperidin-4-yl}pyrrolidin-2-one

• ChemBase ID: 482051
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: c1(cn(c2c1cccc2)CC)CN1CCC(N2C(=O)CCC2)CC1
• Canonical SMILES: CCn1cc(c2c1cccc2)CN1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C20H27N3O/c1-2-22-15-16(18-6-3-4-7-19(18)22)14-21-12-9-17(10-13-21)23-11-5-8-20(23)24/h3-4,6-7,15,17H,2,5,8-14H2,1H3
• InChIKey: FYHYLPJPFPSPJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(1-ethyl-1H-indol-3-yl)methyl]piperidin-4-yl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{1-[(1-ethylindol-3-yl)methyl]piperidin-4-yl}pyrrolidin-2-one
• Synonyms: 1-{1-[(1-ethyl-1H-indol-3-yl)methyl]piperidin-4-yl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.0630697
• LogD (pH = 7.4): 0.58111316
• Log P: 2.074592
• Molar Refractivity: 97.9501 cm^3
• Polarizability: 38.860344 Å^3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.48
• LOG S: -3.69
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 4