A1A12

methyl [(4S,6M,10aM)-6-(1H-indol-3-yl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate

Created:2024-08-14
Last modified:  2025-08-20

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Chemical Details

Formal Charge0
Atom Count52
Chiral Atom Count1
Bond Count56
Aromatic Bond Count21
2D diagram of A1A12
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Chemical Component Summary

Namemethyl [(4S,6M,10aM)-6-(1H-indol-3-yl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
Systematic Name (OpenEye OEToolkits)methyl 2-[(4~{S})-6-(1~{H}-indol-3-yl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanoate
FormulaC23 H21 N5 O3
Molecular Weight415.445
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(OC)CC1N=C(c2cc(OC)ccc2n2c(C)nnc12)c1c[NH]c2ccccc21
SMILESCACTVS3.385COC(=O)C[CH]1N=C(c2c[nH]c3ccccc23)c4cc(OC)ccc4n5c(C)nnc15
SMILESOpenEye OEToolkits2.0.7Cc1nnc2n1-c3ccc(cc3C(=NC2CC(=O)OC)c4c[nH]c5c4cccc5)OC
Canonical SMILESCACTVS3.385 COC(=O)C[C@@H]1N=C(c2c[nH]c3ccccc23)c4cc(OC)ccc4n5c(C)nnc15
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1nnc2n1-c3ccc(cc3C(=N[C@H]2CC(=O)OC)c4c[nH]c5c4cccc5)OC
InChIInChI1.06 InChI=1S/C23H21N5O3/c1-13-26-27-23-19(11-21(29)31-3)25-22(17-12-24-18-7-5-4-6-15(17)18)16-10-14(30-2)8-9-20(16)28(13)23/h4-10,12,19,24H,11H2,1-3H3/t19-/m0/s1
InChIKeyInChI1.06 YGHWBBGWCJTVIN-IBGZPJMESA-N

Related Resource References

Resource NameReference
PubChem 176491846