ethyl 4-[[2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]sulfonylacetyl]amino]benzoate

C25H27N3O7S — CID 18563551

IUPACethyl 4-[[2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]sulfonylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1
InChIInChI=1S/C25H27N3O7S/c1-2-35-25(31)18-7-9-19(10-8-18)26-23(29)17-36(32,33)22-15-28(21-6-4-3-5-20(21)22)16-24(30)27-11-13-34-14-12-27/h3-10,15H,2,11-14,16-17H2,1H3,(H,26,29)
InChIKeyJXFYZSCLJNVMJR-UHFFFAOYSA-N
MW513.57 g/mol
LogP2.09
Rot. Bonds8

About ethyl 4-[[2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]sulfonylacetyl]amino]benzoate

ethyl 4-[[2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]sulfonylacetyl]amino]benzoate (PubChem CID 18563551) has the molecular formula C25H27N3O7S and a molecular weight of 513.57 g/mol. Its IUPAC name is ethyl 4-[[2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]sulfonylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]sulfonylacetyl]amino]benzoate
PubChem CID18563551
Molecular FormulaC25H27N3O7S
Molecular Weight513.57 g/mol
Exact Mass513.16
IUPAC Nameethyl 4-[[2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]sulfonylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1
InChIInChI=1S/C25H27N3O7S/c1-2-35-25(31)18-7-9-19(10-8-18)26-23(29)17-36(32,33)22-15-28(21-6-4-3-5-20(21)22)16-24(30)27-11-13-34-14-12-27/h3-10,15H,2,11-14,16-17H2,1H3,(H,26,29)
InChIKeyJXFYZSCLJNVMJR-UHFFFAOYSA-N
XLogP2.09
TPSA124.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]sulfonylacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]sulfonylacetyl]amino]benzoate (CID 18563551) is ethyl 4-[[2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]sulfonylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]sulfonylacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]sulfonylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1.
What is the InChIKey of ethyl 4-[[2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]sulfonylacetyl]amino]benzoate?
The InChIKey is JXFYZSCLJNVMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O7S/c1-2-35-25(31)18-7-9-19(10-8-18)26-23(29)17-36(32,33)22-15-28(21-6-4-3-5-20(21)22)16-24(30)27-11-13-34-14-12-27/h3-10,15H,2,11-14,16-17H2,1H3,(H,26,29).
What are the key properties of ethyl 4-[[2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]sulfonylacetyl]amino]benzoate?
ethyl 4-[[2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]sulfonylacetyl]amino]benzoate has a molecular weight of 513.57 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]sulfonylacetyl]amino]benzoate is sourced from PubChem (CID 18563551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).