A1L09

~{N}-[(2~{S})-1-[[4-[(dimethylamino)methyl]phenyl]methylamino]-1-oxidanylidene-hexan-2-yl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1~{H}-indole-2-carboxamide

Created:2024-04-24
Last modified:  2025-01-22

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Chemical Details

Formal Charge0
Atom Count75
Chiral Atom Count1
Bond Count77
Aromatic Bond Count11
2D diagram of A1L09
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Chemical Component Summary

Name~{N}-[(2~{S})-1-[[4-[(dimethylamino)methyl]phenyl]methylamino]-1-oxidanylidene-hexan-2-yl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1~{H}-indole-2-carboxamide
Systematic Name (OpenEye OEToolkits)~{N}-[(2~{S})-1-[[4-[(dimethylamino)methyl]phenyl]methylamino]-1-oxidanylidene-hexan-2-yl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1~{H}-indole-2-carboxamide
FormulaC28 H40 N4 O3
Molecular Weight480.642
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CCCC[CH](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c1C)C(=O)NCc3ccc(CN(C)C)cc3
SMILESOpenEye OEToolkits2.0.7CCCCC(C(=O)NCc1ccc(cc1)CN(C)C)NC(=O)c2c(c3c([nH]2)CC(CC3=O)(C)C)C
Canonical SMILESCACTVS3.385 CCCC[C@H](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c1C)C(=O)NCc3ccc(CN(C)C)cc3
Canonical SMILESOpenEye OEToolkits2.0.7 CCCC[C@@H](C(=O)NCc1ccc(cc1)CN(C)C)NC(=O)c2c(c3c([nH]2)CC(CC3=O)(C)C)C
InChIInChI1.06 InChI=1S/C28H40N4O3/c1-7-8-9-21(26(34)29-16-19-10-12-20(13-11-19)17-32(5)6)31-27(35)25-18(2)24-22(30-25)14-28(3,4)15-23(24)33/h10-13,21,30H,7-9,14-17H2,1-6H3,(H,29,34)(H,31,35)/t21-/m0/s1
InChIKeyInChI1.06 FJJHERPTGMLTTQ-NRFANRHFSA-N

Related Resource References

Resource NameReference
PubChem 168119263