1-ethyl-5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-1H-indole

• ChemBase ID: 503338
• Molecular Formular: C17H24N2O
• Molecular Mass: 272.38526
• Monoisotopic Mass: 272.1888634
• SMILES: n1(c2c(cc1)cc(CN1CC(CC1)COC)cc2)CC
• Canonical SMILES: COCC1CCN(C1)Cc1ccc2c(c1)ccn2CC
• InChI: InChI=1S/C17H24N2O/c1-3-19-9-7-16-10-14(4-5-17(16)19)11-18-8-6-15(12-18)13-20-2/h4-5,7,9-10,15H,3,6,8,11-13H2,1-2H3
• InChIKey: XITFFNKQYBTQMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-1H-indole
• IUPAC Traditional name: 1-ethyl-5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}indole
• Synonyms: 1-ethyl-5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-1H-indole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.7860874
• LogD (pH = 7.4): 0.45445737
• Log P: 2.6126635
• Molar Refractivity: 83.9262 cm^3
• Polarizability: 33.574738 Å^3
• Polar Surface Area: 17.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.47
• LOG S: -2.29
• Polar Surface Area: 17.4 Å^2
• Rotatable Bonds: 5