ethyl 2-(3-benzylsulfanylindol-1-yl)acetate

C19H19NO2S — CID 43949304

IUPACethyl 2-(3-benzylsulfanylindol-1-yl)acetate
SMILESCCOC(=O)Cn1cc(SCc2ccccc2)c2ccccc21
InChIInChI=1S/C19H19NO2S/c1-2-22-19(21)13-20-12-18(16-10-6-7-11-17(16)20)23-14-15-8-4-3-5-9-15/h3-12H,2,13-14H2,1H3
InChIKeyBXTMVYOPSIAQDO-UHFFFAOYSA-N
MW325.43 g/mol
LogP4.50
Rot. Bonds6

About ethyl 2-(3-benzylsulfanylindol-1-yl)acetate

ethyl 2-(3-benzylsulfanylindol-1-yl)acetate (PubChem CID 43949304) has the molecular formula C19H19NO2S and a molecular weight of 325.43 g/mol. Its IUPAC name is ethyl 2-(3-benzylsulfanylindol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-benzylsulfanylindol-1-yl)acetate
PubChem CID43949304
Molecular FormulaC19H19NO2S
Molecular Weight325.43 g/mol
Exact Mass325.11
IUPAC Nameethyl 2-(3-benzylsulfanylindol-1-yl)acetate
SMILESCCOC(=O)Cn1cc(SCc2ccccc2)c2ccccc21
InChIInChI=1S/C19H19NO2S/c1-2-22-19(21)13-20-12-18(16-10-6-7-11-17(16)20)23-14-15-8-4-3-5-9-15/h3-12H,2,13-14H2,1H3
InChIKeyBXTMVYOPSIAQDO-UHFFFAOYSA-N
XLogP4.50
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]acetate
CID 43949315
ethyl 2-(1-ethylindol-3-yl)sulfanylacetate
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ethyl 2-(3-ethylindol-1-yl)acetate
CID 59177495
ethyl 2-[[2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]sulfanylacetyl]amino]acetate
CID 20902365
ethyl 2-(3-butanoylindol-1-yl)acetate
CID 4517747
methyl 1-(2-ethoxy-2-oxoethyl)indole-3-carboxylate
CID 654649
ethyl 2-(2-benzylsulfanylimidazol-1-yl)acetate
CID 122714791
ethane;ethyl 2-(3-ethenylindol-1-yl)acetate
CID 145169068
2-[3-[2-(benzylamino)-2-oxoethyl]sulfanylindol-1-yl]-N,N-diethylacetamide
CID 20902366
ethyl 2-[3-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]indol-1-yl]acetate
CID 126353149
benzyl (2R)-3-[1-(2-ethoxy-2-oxoethyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131717763
ethyl 2-(4-selanylidenequinolin-1-yl)acetate
CID 11109160

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-benzylsulfanylindol-1-yl)acetate?
The IUPAC name of ethyl 2-(3-benzylsulfanylindol-1-yl)acetate (CID 43949304) is ethyl 2-(3-benzylsulfanylindol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(3-benzylsulfanylindol-1-yl)acetate?
The canonical SMILES for ethyl 2-(3-benzylsulfanylindol-1-yl)acetate is CCOC(=O)Cn1cc(SCc2ccccc2)c2ccccc21.
What is the InChIKey of ethyl 2-(3-benzylsulfanylindol-1-yl)acetate?
The InChIKey is BXTMVYOPSIAQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2S/c1-2-22-19(21)13-20-12-18(16-10-6-7-11-17(16)20)23-14-15-8-4-3-5-9-15/h3-12H,2,13-14H2,1H3.
What are the key properties of ethyl 2-(3-benzylsulfanylindol-1-yl)acetate?
ethyl 2-(3-benzylsulfanylindol-1-yl)acetate has a molecular weight of 325.43 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-benzylsulfanylindol-1-yl)acetate is sourced from PubChem (CID 43949304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).