tert-butyl 2-[1-(benzenesulfonyl)-2-ethyl-3-oxamoylindol-4-yl]oxyacetate

C24H26N2O7S — CID 10814787

IUPACtert-butyl 2-[1-(benzenesulfonyl)-2-ethyl-3-oxamoylindol-4-yl]oxyacetate
SMILESCCc1c(C(=O)C(N)=O)c2c(OCC(=O)OC(C)(C)C)cccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H26N2O7S/c1-5-16-21(22(28)23(25)29)20-17(26(16)34(30,31)15-10-7-6-8-11-15)12-9-13-18(20)32-14-19(27)33-24(2,3)4/h6-13H,5,14H2,1-4H3,(H2,25,29)
InChIKeyLKJCJSRXALIRPV-UHFFFAOYSA-N
MW486.55 g/mol
LogP2.83
Rot. Bonds8

About tert-butyl 2-[1-(benzenesulfonyl)-2-ethyl-3-oxamoylindol-4-yl]oxyacetate

tert-butyl 2-[1-(benzenesulfonyl)-2-ethyl-3-oxamoylindol-4-yl]oxyacetate (PubChem CID 10814787) has the molecular formula C24H26N2O7S and a molecular weight of 486.55 g/mol. Its IUPAC name is tert-butyl 2-[1-(benzenesulfonyl)-2-ethyl-3-oxamoylindol-4-yl]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[1-(benzenesulfonyl)-2-ethyl-3-oxamoylindol-4-yl]oxyacetate
PubChem CID10814787
Molecular FormulaC24H26N2O7S
Molecular Weight486.55 g/mol
Exact Mass486.15
IUPAC Nametert-butyl 2-[1-(benzenesulfonyl)-2-ethyl-3-oxamoylindol-4-yl]oxyacetate
SMILESCCc1c(C(=O)C(N)=O)c2c(OCC(=O)OC(C)(C)C)cccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H26N2O7S/c1-5-16-21(22(28)23(25)29)20-17(26(16)34(30,31)15-10-7-6-8-11-15)12-9-13-18(20)32-14-19(27)33-24(2,3)4/h6-13H,5,14H2,1-4H3,(H2,25,29)
InChIKeyLKJCJSRXALIRPV-UHFFFAOYSA-N
XLogP2.83
TPSA134.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[2-methyl-3-oxamoyl-1-[(4-phenylphenyl)methyl]indol-4-yl]oxyacetate
CID 58895980
tert-butyl 2-[1-(benzenesulfonyl)indol-4-yl]oxyacetate
CID 142413165
trimethyl-[5-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-oxamoylindol-1-yl]pentyl]azanium
CID 58895946
tert-butyl 2-[1-[[2-[2-[(4-ethoxy-2-methyl-3-oxamoylindol-1-yl)methoxy]phenyl]phenoxy]methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetate
CID 58895966
2-[1-benzyl-2-ethyl-4-(2-oxopropoxy)indol-3-yl]-2-oxoacetamide
CID 20592741
benzene-1,2-diol;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxyacetate;tert-butyl 2-[2-methyl-1-[[2-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-3-oxamoylindol-4-yl]oxyacetate;2-[1-[[2-[[4-(carboxymethoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid
CID 158669081
methyl 2-[1-[dideuterio(phenyl)methyl]-3-oxamoyl-2-(2,2,2-trideuterioethyl)indol-4-yl]oxyacetate
CID 56925221
trideuteriomethyl 2-[1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-2-ethyl-3-oxamoylindol-4-yl]oxyacetate
CID 56925188
methyl 2-[1-[dideuterio(phenyl)methyl]-3-oxamoyl-2-(1,1,2,2,2-pentadeuterioethyl)indol-4-yl]oxyacetate
CID 56925137
2-[2-ethyl-1-[(3-methyl-2-phenylcyclohexyl)methyl]-3-oxamoylindol-4-yl]oxyacetic acid
CID 142170559
dimethyl (2S)-2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]butanedioate
CID 59101573
methyl 2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxy-2-methylpropanoate
CID 10835989

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(benzenesulfonyl)-2-ethyl-3-oxamoylindol-4-yl]oxyacetate?
The IUPAC name of tert-butyl 2-[1-(benzenesulfonyl)-2-ethyl-3-oxamoylindol-4-yl]oxyacetate (CID 10814787) is tert-butyl 2-[1-(benzenesulfonyl)-2-ethyl-3-oxamoylindol-4-yl]oxyacetate.
What is the SMILES notation for tert-butyl 2-[1-(benzenesulfonyl)-2-ethyl-3-oxamoylindol-4-yl]oxyacetate?
The canonical SMILES for tert-butyl 2-[1-(benzenesulfonyl)-2-ethyl-3-oxamoylindol-4-yl]oxyacetate is CCc1c(C(=O)C(N)=O)c2c(OCC(=O)OC(C)(C)C)cccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl 2-[1-(benzenesulfonyl)-2-ethyl-3-oxamoylindol-4-yl]oxyacetate?
The InChIKey is LKJCJSRXALIRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O7S/c1-5-16-21(22(28)23(25)29)20-17(26(16)34(30,31)15-10-7-6-8-11-15)12-9-13-18(20)32-14-19(27)33-24(2,3)4/h6-13H,5,14H2,1-4H3,(H2,25,29).
What are the key properties of tert-butyl 2-[1-(benzenesulfonyl)-2-ethyl-3-oxamoylindol-4-yl]oxyacetate?
tert-butyl 2-[1-(benzenesulfonyl)-2-ethyl-3-oxamoylindol-4-yl]oxyacetate has a molecular weight of 486.55 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(benzenesulfonyl)-2-ethyl-3-oxamoylindol-4-yl]oxyacetate is sourced from PubChem (CID 10814787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).