JUJ

1-[9-(6-aminopyridin-3-yl)-6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one

Created: 2018-09-24
Last modified:  2019-05-29

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Chemical Details

Formal Charge0
Atom Count42
Chiral Atom Count0
Bond Count45
Aromatic Bond Count16
2D diagram of JUJ
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Chemical Component Summary

Name1-[9-(6-aminopyridin-3-yl)-6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one
Systematic Name (OpenEye OEToolkits)1-[9-(6-azanylpyridin-3-yl)-6,7-bis(chloranyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxidanyl-ethanone
FormulaC18 H16 Cl2 N4 O2
Molecular Weight391.251
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C4N(C(CO)=O)Cc1c(nc3c1c(c2cnc(N)cc2)cc(c3Cl)Cl)C4
SMILESCACTVS3.385Nc1ccc(cn1)c2cc(Cl)c(Cl)c3[nH]c4CCN(Cc4c23)C(=O)CO
SMILESOpenEye OEToolkits2.0.6c1cc(ncc1c2cc(c(c3c2c4c([nH]3)CCN(C4)C(=O)CO)Cl)Cl)N
Canonical SMILESCACTVS3.385 Nc1ccc(cn1)c2cc(Cl)c(Cl)c3[nH]c4CCN(Cc4c23)C(=O)CO
Canonical SMILESOpenEye OEToolkits2.0.6 c1cc(ncc1c2cc(c(c3c2c4c([nH]3)CCN(C4)C(=O)CO)Cl)Cl)N
InChIInChI1.03 InChI=1S/C18H16Cl2N4O2/c19-12-5-10(9-1-2-14(21)22-6-9)16-11-7-24(15(26)8-25)4-3-13(11)23-18(16)17(12)20/h1-2,5-6,23,25H,3-4,7-8H2,(H2,21,22)
InChIKeyInChI1.03 VVUOUIPXYFIWLE-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 138393372