OAU

3-[(1~{S},2~{R},3~{S},6~{S})-3-ethenyl-2-isocyano-3-methyl-6-prop-1-en-2-yl-cyclohexyl]-1~{H}-indole

Created:2022-09-01
Last modified:  2022-11-02

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Chemical Details

Formal Charge0
Atom Count47
Chiral Atom Count4
Bond Count49
Aromatic Bond Count10
2D diagram of OAU

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Chemical Component Summary

Name3-[(1~{S},2~{R},3~{S},6~{S})-3-ethenyl-2-isocyano-3-methyl-6-prop-1-en-2-yl-cyclohexyl]-1~{H}-indole
Synonyms12-epi-hapalindole C isoniltrile; 3-[(1R,2S,3R,6R)-3-ethenyl-2-isocyano-3-methyl-6-prop-1-en-2-ylcyclohexyl]-1H-indole
Systematic Name (OpenEye OEToolkits)3-[(1~{S},2~{R},3~{S},6~{S})-3-ethenyl-2-isocyano-3-methyl-6-prop-1-en-2-yl-cyclohexyl]-1~{H}-indole
FormulaC21 H24 N2
Molecular Weight304.429
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CC(=C)[CH]1CC[C](C)(C=C)[CH]([N+]#[C-])[CH]1c2c[nH]c3ccccc23
SMILESOpenEye OEToolkits3.1.0.0CC(=C)C1CCC(C(C1c2c[nH]c3c2cccc3)[N+]#[C-])(C)C=C
Canonical SMILESCACTVS3.385 CC(=C)[C@H]1CC[C@@](C)(C=C)[C@H]([N+]#[C-])[C@@H]1c2c[nH]c3ccccc23
Canonical SMILESOpenEye OEToolkits3.1.0.0 CC(=C)[C@H]1CC[C@@]([C@@H]([C@@H]1c2c[nH]c3c2cccc3)[N+]#[C-])(C)C=C
InChIInChI1.06 InChI=1S/C21H24N2/c1-6-21(4)12-11-15(14(2)3)19(20(21)22-5)17-13-23-18-10-8-7-9-16(17)18/h6-10,13,15,19-20,23H,1-2,11-12H2,3-4H3/t15-,19+,20-,21-/m1/s1
InChIKeyInChI1.06 KGWATBYKCMCFLC-CGRMTHRGSA-N

Related Resource References

Resource NameReference
PubChem 21676627