ethyl 2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]acetate

C21H23NO2S — CID 43949315

IUPACethyl 2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(SCc2cc(C)ccc2C)c2ccccc21
InChIInChI=1S/C21H23NO2S/c1-4-24-21(23)13-22-12-20(18-7-5-6-8-19(18)22)25-14-17-11-15(2)9-10-16(17)3/h5-12H,4,13-14H2,1-3H3
InChIKeyNZMQCLRLHFJAMM-UHFFFAOYSA-N
MW353.49 g/mol
LogP5.11
Rot. Bonds6

About ethyl 2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]acetate

ethyl 2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]acetate (PubChem CID 43949315) has the molecular formula C21H23NO2S and a molecular weight of 353.49 g/mol. Its IUPAC name is ethyl 2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]acetate
PubChem CID43949315
Molecular FormulaC21H23NO2S
Molecular Weight353.49 g/mol
Exact Mass353.14
IUPAC Nameethyl 2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(SCc2cc(C)ccc2C)c2ccccc21
InChIInChI=1S/C21H23NO2S/c1-4-24-21(23)13-22-12-20(18-7-5-6-8-19(18)22)25-14-17-11-15(2)9-10-16(17)3/h5-12H,4,13-14H2,1-3H3
InChIKeyNZMQCLRLHFJAMM-UHFFFAOYSA-N
XLogP5.11
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.49
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(3-benzylsulfanylindol-1-yl)acetate
CID 43949304
N-[2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]ethyl]-2-methylbenzamide
CID 3321979
ethyl 2-(3-ethylindol-1-yl)acetate
CID 59177495
ethyl 2-(1-ethylindol-3-yl)sulfanylacetate
CID 43949356
ethyl 2-(3-butanoylindol-1-yl)acetate
CID 4517747
N-(2,4-dimethylphenyl)-2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]sulfanylacetamide
CID 3624347
ethyl 2-[[2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]sulfanylacetyl]amino]acetate
CID 20902365
methyl 1-(2-ethoxy-2-oxoethyl)indole-3-carboxylate
CID 654649
ethane;ethyl 2-(3-ethenylindol-1-yl)acetate
CID 145169068
ethyl 2-[3-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]indol-1-yl]acetate
CID 126353149
2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide
CID 4094177
ethyl 4-[2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetyl]piperazine-1-carboxylate
CID 23827061

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]acetate (CID 43949315) is ethyl 2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]acetate is CCOC(=O)Cn1cc(SCc2cc(C)ccc2C)c2ccccc21.
What is the InChIKey of ethyl 2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]acetate?
The InChIKey is NZMQCLRLHFJAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2S/c1-4-24-21(23)13-22-12-20(18-7-5-6-8-19(18)22)25-14-17-11-15(2)9-10-16(17)3/h5-12H,4,13-14H2,1-3H3.
What are the key properties of ethyl 2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]acetate?
ethyl 2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]acetate has a molecular weight of 353.49 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]acetate is sourced from PubChem (CID 43949315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).