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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Related Compounds

Methyl 9-[3-(benzenesulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57395483
ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate;hydrochloride
CID 140959830
ethyl 4-({[3-(thiophen-2-ylcarbonyl)-1H-indol-1-yl]acetyl}amino)benzoate
CID 2203061
ethyl 2-(2-((1-ethyl-1H-indol-3-yl)sulfonyl)propanamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 4101871
ethyl 4-[[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]sulfamoyl]benzoate
CID 4316078
methyl 4-[({[1-(2-oxo-2-piperidin-1-ylethyl)-1H-indol-3-yl]thio}acetyl)amino]benzoate
CID 16019718
Methyl 4-[2-({1-[2-(azepan-1-YL)-2-oxoethyl]-1H-indol-3-YL}sulfanyl)acetamido]benzoate
CID 16019874
methyl 2-(2-{3-[(2-fluorophenyl)methanesulfonyl]-1H-indol-1-yl}acetamido)benzoate
CID 16021313
4-(2-((1-(2-(diethylamino)-2-oxoethyl)-1H-indol-3-yl)sulfonyl)acetamido)benzamide
CID 16813530
Methyl 9-[3-(isopropylsulfonylamino)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57402503
(Z)-ethyl 1-(4-amino-2-fluorobut-2-en-1-yl)-3-(3-(N,N-dimethylsulfamoyl)phenyl)-2-methyl-1H-indole-5-carboxylate
CID 130340718
(Z)-ethyl 1-(4-amino-2-fluorobut-2-en-1-yl)-2-methyl-3-(3-(methylsulfonyl)phenyl)-1H-indole-5-carboxylate
CID 130340921

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).