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Oprea1_301458,STK261214,ZINC00880974,BAS 03430966, 1-(2,3-dihydroindol

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摘 要:Oprea1_301458,STK261214,ZINC00880974,BAS 03430966, 1-(2,3-dihydroindol-1-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,,4-triazol-3-yl]sulfanyl]ethanone,Canonical SMILES: CN1C(=NN=C1SCC(=O)N2CCC3=CC=CC=C32)C4=CC=C(C=C4)OC,InChI: InChI=1/C20H20N4O2S/c1-23-
[Synonyms]
Oprea1_301458
STK261214
ZINC00880974
BAS 03430966

[Structure]
Oprea1_301458,STK261214,ZINC00880974,BAS 03430966, 1-(2,3-dihydroindol

[ Properties Computed from Structure]
Molecular Weight380.4634 [g/mol]
Molecular FormulaC20H20N4O2S
XLogP4.4
H-Bond Donor0
H-Bond Acceptor5
Rotatable Bond Count5
Exact Mass380.130697
MonoIsotopic Mass380.130697
Topological Polar Surface Area60.3
Heavy Atom Count27
Formal Charge0
Complexity514
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 1-(2,3-dihydroindol-1-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,
4-triazol-3-yl]sulfanyl]ethanone
Canonical SMILES: CN1C(=NN=C1SCC(=O)N2CCC3=CC=CC=C32)C4=CC=C(C=C4)OC
InChI: InChI=1/C20H20N4O2S/c1-23-19(15-7-9-16(26-2)10-8-15)21-22-20(23)27-13-18
(25)24-12-11-14-5-3-4-6-17(14)24/h3-10H,11-13H2,1-2H3

 
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