1-methyl-2-({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-1H-indole

• ChemBase ID: 734201
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: n1c(onc1c1ncccc1)C1N(Cc2n(c3c(c2)cccc3)C)CCC1
• Canonical SMILES: Cn1c(CN2CCCC2c2onc(n2)c2ccccn2)cc2c1cccc2
• InChI: InChI=1S/C21H21N5O/c1-25-16(13-15-7-2-3-9-18(15)25)14-26-12-6-10-19(26)21-23-20(24-27-21)17-8-4-5-11-22-17/h2-5,7-9,11,13,19H,6,10,12,14H2,1H3
• InChIKey: YCALNGPFSHDFOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-1H-indole
• IUPAC Traditional name: 1-methyl-2-({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)indole
• Synonyms: 1-methyl-2-({2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}methyl)-1H-indole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9539939
• LogD (pH = 7.4): 3.5764565
• Log P: 3.906728
• Molar Refractivity: 115.1856 cm^3
• Polarizability: 41.413998 Å^3
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.75
• LOG S: -3.16
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 4