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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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).