ethyl 4-[[2-(1-ethylindol-3-yl)sulfonylacetyl]amino]benzoate

C21H22N2O5S — CID 2157573

IUPACethyl 4-[[2-(1-ethylindol-3-yl)sulfonylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CS(=O)(=O)c2cn(CC)c3ccccc23)cc1
InChIInChI=1S/C21H22N2O5S/c1-3-23-13-19(17-7-5-6-8-18(17)23)29(26,27)14-20(24)22-16-11-9-15(10-12-16)21(25)28-4-2/h5-13H,3-4,14H2,1-2H3,(H,22,24)
InChIKeyCZNTWLSHQPMHPV-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.25
Rot. Bonds7

About ethyl 4-[[2-(1-ethylindol-3-yl)sulfonylacetyl]amino]benzoate

ethyl 4-[[2-(1-ethylindol-3-yl)sulfonylacetyl]amino]benzoate (PubChem CID 2157573) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is ethyl 4-[[2-(1-ethylindol-3-yl)sulfonylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(1-ethylindol-3-yl)sulfonylacetyl]amino]benzoate
PubChem CID2157573
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Nameethyl 4-[[2-(1-ethylindol-3-yl)sulfonylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CS(=O)(=O)c2cn(CC)c3ccccc23)cc1
InChIInChI=1S/C21H22N2O5S/c1-3-23-13-19(17-7-5-6-8-18(17)23)29(26,27)14-20(24)22-16-11-9-15(10-12-16)21(25)28-4-2/h5-13H,3-4,14H2,1-2H3,(H,22,24)
InChIKeyCZNTWLSHQPMHPV-UHFFFAOYSA-N
XLogP3.25
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(1-ethylindol-3-yl)sulfonylacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(1-ethylindol-3-yl)sulfonylacetyl]amino]benzoate (CID 2157573) is ethyl 4-[[2-(1-ethylindol-3-yl)sulfonylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(1-ethylindol-3-yl)sulfonylacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(1-ethylindol-3-yl)sulfonylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CS(=O)(=O)c2cn(CC)c3ccccc23)cc1.
What is the InChIKey of ethyl 4-[[2-(1-ethylindol-3-yl)sulfonylacetyl]amino]benzoate?
The InChIKey is CZNTWLSHQPMHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-3-23-13-19(17-7-5-6-8-18(17)23)29(26,27)14-20(24)22-16-11-9-15(10-12-16)21(25)28-4-2/h5-13H,3-4,14H2,1-2H3,(H,22,24).
What are the key properties of ethyl 4-[[2-(1-ethylindol-3-yl)sulfonylacetyl]amino]benzoate?
ethyl 4-[[2-(1-ethylindol-3-yl)sulfonylacetyl]amino]benzoate has a molecular weight of 414.48 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(1-ethylindol-3-yl)sulfonylacetyl]amino]benzoate is sourced from PubChem (CID 2157573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).