4YE

(2R)-4-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium

Created:2015-06-24
Last modified:  2015-08-12

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Chemical Details

Formal Charge1
Atom Count41
Chiral Atom Count1
Bond Count43
Aromatic Bond Count6
2D diagram of 4YE

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Chemical Component Summary

Name(2R)-4-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium
Systematic Name (OpenEye OEToolkits)1-(2,3-dihydroindol-1-yl)-2-[(3R)-3-methylpiperazin-4-ium-1-yl]ethanone
FormulaC15 H22 N3 O
Molecular Weight260.355
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CC1[NH2+]CCN(C1)CC(=O)N2c3c(CC2)cccc3
SMILESCACTVS3.385C[CH]1CN(CC[NH2+]1)CC(=O)N2CCc3ccccc23
SMILESOpenEye OEToolkits1.9.2CC1CN(CC[NH2+]1)CC(=O)N2CCc3c2cccc3
Canonical SMILESCACTVS3.385 C[C@@H]1CN(CC[NH2+]1)CC(=O)N2CCc3ccccc23
Canonical SMILESOpenEye OEToolkits1.9.2 C[C@@H]1CN(CC[NH2+]1)CC(=O)N2CCc3c2cccc3
InChIInChI1.03 InChI=1S/C15H21N3O/c1-12-10-17(9-7-16-12)11-15(19)18-8-6-13-4-2-3-5-14(13)18/h2-5,12,16H,6-11H2,1H3/p+1/t12-/m1/s1
InChIKeyInChI1.03 ZKEAJFPUDNSYIF-GFCCVEGCSA-O

Related Resource References

Resource NameReference
PubChem 91826686