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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).