I5X

~{N}-[(1~{S})-1-(1~{H}-benzimidazol-2-yl)-3-methylsulfanyl-propyl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1~{H}-indole-2-carboxamide

Created:2022-06-10
Last modified:  2023-03-29

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Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count1
Bond Count61
Aromatic Bond Count15
2D diagram of I5X
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Chemical Component Summary

Name~{N}-[(1~{S})-1-(1~{H}-benzimidazol-2-yl)-3-methylsulfanyl-propyl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1~{H}-indole-2-carboxamide
Systematic Name (OpenEye OEToolkits)~{N}-[(1~{S})-1-(1~{H}-benzimidazol-2-yl)-3-methylsulfanyl-propyl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1~{H}-indole-2-carboxamide
FormulaC23 H28 N4 O2 S
Molecular Weight424.559
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CSCC[CH](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c1C)c3[nH]c4ccccc4n3
SMILESOpenEye OEToolkits2.0.7Cc1c2c([nH]c1C(=O)NC(CCSC)c3[nH]c4ccccc4n3)CC(CC2=O)(C)C
Canonical SMILESCACTVS3.385 CSCC[C@H](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c1C)c3[nH]c4ccccc4n3
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1c2c([nH]c1C(=O)N[C@@H](CCSC)c3[nH]c4ccccc4n3)CC(CC2=O)(C)C
InChIInChI1.03 InChI=1S/C23H28N4O2S/c1-13-19-17(11-23(2,3)12-18(19)28)24-20(13)22(29)27-16(9-10-30-4)21-25-14-7-5-6-8-15(14)26-21/h5-8,16,24H,9-12H2,1-4H3,(H,25,26)(H,27,29)/t16-/m0/s1
InChIKeyInChI1.03 MANBWNSTKHJLJI-INIZCTEOSA-N

Related Resource References

Resource NameReference
PubChem 9467078