ethyl 2-[[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfanylacetyl]amino]benzoate

C25H27N3O4S — CID 20902419

IUPACethyl 2-[[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1cn(CC(=O)N2CCCC2)c2ccccc12
InChIInChI=1S/C25H27N3O4S/c1-2-32-25(31)18-9-3-5-11-20(18)26-23(29)17-33-22-15-28(21-12-6-4-10-19(21)22)16-24(30)27-13-7-8-14-27/h3-6,9-12,15H,2,7-8,13-14,16-17H2,1H3,(H,26,29)
InChIKeyOODPDXDOFLIKCO-UHFFFAOYSA-N
MW465.58 g/mol
LogP4.17
Rot. Bonds8

About ethyl 2-[[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfanylacetyl]amino]benzoate

ethyl 2-[[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfanylacetyl]amino]benzoate (PubChem CID 20902419) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is ethyl 2-[[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfanylacetyl]amino]benzoate
PubChem CID20902419
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Nameethyl 2-[[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1cn(CC(=O)N2CCCC2)c2ccccc12
InChIInChI=1S/C25H27N3O4S/c1-2-32-25(31)18-9-3-5-11-20(18)26-23(29)17-33-22-15-28(21-12-6-4-10-19(21)22)16-24(30)27-13-7-8-14-27/h3-6,9-12,15H,2,7-8,13-14,16-17H2,1H3,(H,26,29)
InChIKeyOODPDXDOFLIKCO-UHFFFAOYSA-N
XLogP4.17
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfanylacetyl]amino]benzoate (CID 20902419) is ethyl 2-[[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSc1cn(CC(=O)N2CCCC2)c2ccccc12.
What is the InChIKey of ethyl 2-[[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is OODPDXDOFLIKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-2-32-25(31)18-9-3-5-11-20(18)26-23(29)17-33-22-15-28(21-12-6-4-10-19(21)22)16-24(30)27-13-7-8-14-27/h3-6,9-12,15H,2,7-8,13-14,16-17H2,1H3,(H,26,29).
What are the key properties of ethyl 2-[[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfanylacetyl]amino]benzoate?
ethyl 2-[[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 465.58 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 20902419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).