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

C21H22N2O3S — CID 3420060

IUPACethyl 4-[[2-(1-ethylindol-3-yl)sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2cn(CC)c3ccccc23)cc1
InChIInChI=1S/C21H22N2O3S/c1-3-23-13-19(17-7-5-6-8-18(17)23)27-14-20(24)22-16-11-9-15(10-12-16)21(25)26-4-2/h5-13H,3-4,14H2,1-2H3,(H,22,24)
InChIKeyCIJKLVZDOUVFBF-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.57
Rot. Bonds7

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

ethyl 4-[[2-(1-ethylindol-3-yl)sulfanylacetyl]amino]benzoate (PubChem CID 3420060) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is ethyl 4-[[2-(1-ethylindol-3-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(1-ethylindol-3-yl)sulfanylacetyl]amino]benzoate
PubChem CID3420060
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Nameethyl 4-[[2-(1-ethylindol-3-yl)sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2cn(CC)c3ccccc23)cc1
InChIInChI=1S/C21H22N2O3S/c1-3-23-13-19(17-7-5-6-8-18(17)23)27-14-20(24)22-16-11-9-15(10-12-16)21(25)26-4-2/h5-13H,3-4,14H2,1-2H3,(H,22,24)
InChIKeyCIJKLVZDOUVFBF-UHFFFAOYSA-N
XLogP4.57
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-ethylindol-3-yl)sulfanyl-N-phenylacetamide
CID 3325904
ethyl 4-[[2-(2-methylphenyl)sulfanylacetyl]amino]benzoate
CID 5011495
ethyl 2-(1-ethylindol-3-yl)sulfanylacetate
CID 43949356
ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2302545
2-[3-[2-(4-acetylanilino)-2-oxoethyl]sulfanylindol-1-yl]-N,N-diethylacetamide
CID 20902363
2-(1-benzylindol-3-yl)sulfanyl-N-(4-ethylphenyl)acetamide
CID 3621175
N,N-diethyl-2-[3-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylindol-1-yl]acetamide
CID 27637919
ethyl 4-[[2-(4-methylquinazolin-2-yl)sulfanylacetyl]amino]benzoate
CID 3312624
2-(1-benzylindol-3-yl)sulfanyl-N-phenylacetamide
CID 3439437
N-[2-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide
CID 4608405
N-(4-chlorophenyl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]sulfanylacetamide
CID 4192226
ethyl 4-[(1-ethylindol-3-yl)methylideneamino]benzoate
CID 23476830

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(1-ethylindol-3-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(1-ethylindol-3-yl)sulfanylacetyl]amino]benzoate (CID 3420060) is ethyl 4-[[2-(1-ethylindol-3-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(1-ethylindol-3-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(1-ethylindol-3-yl)sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2cn(CC)c3ccccc23)cc1.
What is the InChIKey of ethyl 4-[[2-(1-ethylindol-3-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is CIJKLVZDOUVFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-3-23-13-19(17-7-5-6-8-18(17)23)27-14-20(24)22-16-11-9-15(10-12-16)21(25)26-4-2/h5-13H,3-4,14H2,1-2H3,(H,22,24).
What are the key properties of ethyl 4-[[2-(1-ethylindol-3-yl)sulfanylacetyl]amino]benzoate?
ethyl 4-[[2-(1-ethylindol-3-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 382.49 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(1-ethylindol-3-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 3420060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).