ethyl 2-(5-methylsulfanyl-1H-indol-3-yl)butanoate

C15H19NO2S — CID 102584292

IUPACethyl 2-(5-methylsulfanyl-1H-indol-3-yl)butanoate
SMILESCCOC(=O)C(CC)c1c[nH]c2ccc(SC)cc12
InChIInChI=1S/C15H19NO2S/c1-4-11(15(17)18-5-2)13-9-16-14-7-6-10(19-3)8-12(13)14/h6-9,11,16H,4-5H2,1-3H3
InChIKeyNAMCTCKRFGFRFB-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.95
Rot. Bonds5

About ethyl 2-(5-methylsulfanyl-1H-indol-3-yl)butanoate

ethyl 2-(5-methylsulfanyl-1H-indol-3-yl)butanoate (PubChem CID 102584292) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is ethyl 2-(5-methylsulfanyl-1H-indol-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-(5-methylsulfanyl-1H-indol-3-yl)butanoate
PubChem CID102584292
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Nameethyl 2-(5-methylsulfanyl-1H-indol-3-yl)butanoate
SMILESCCOC(=O)C(CC)c1c[nH]c2ccc(SC)cc12
InChIInChI=1S/C15H19NO2S/c1-4-11(15(17)18-5-2)13-9-16-14-7-6-10(19-3)8-12(13)14/h6-9,11,16H,4-5H2,1-3H3
InChIKeyNAMCTCKRFGFRFB-UHFFFAOYSA-N
XLogP3.95
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(5-acetamido-1H-indol-3-yl)butanoate
CID 102584291
ethyl 4-amino-2-(5-fluoro-1H-indol-3-yl)butanoate
CID 57300309
2-(5-amino-1H-indol-3-yl)butanoic acid
CID 57352783
chloro 2-(1H-indol-3-yl)butanoate
CID 174769517
ethyl 2-amino-2-(5-methyl-1H-indol-3-yl)acetate;hydrochloride
CID 78166336
ethane;3-ethyl-5-methylsulfanyl-1H-indole
CID 142069450
ethyl 2-(1H-indol-3-yl)-4-oxobutanoate
CID 75252498
2-amino-3-(5-methylsulfanyl-1H-indol-3-yl)propanoic acid
CID 86104362
ethyl 2-(5-methoxy-1H-indol-3-yl)-3-methylpentanoate
CID 102584304
ethyl 2-[3-(2-aminoethyl)-1H-indol-5-yl]butanoate
CID 54186822
methyl 5-methylsulfanyl-1H-indole-3-carboxylate
CID 89470406
ethyl 2-(7-methoxy-1H-indol-3-yl)butanoate
CID 102584302

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-methylsulfanyl-1H-indol-3-yl)butanoate?
The IUPAC name of ethyl 2-(5-methylsulfanyl-1H-indol-3-yl)butanoate (CID 102584292) is ethyl 2-(5-methylsulfanyl-1H-indol-3-yl)butanoate.
What is the SMILES notation for ethyl 2-(5-methylsulfanyl-1H-indol-3-yl)butanoate?
The canonical SMILES for ethyl 2-(5-methylsulfanyl-1H-indol-3-yl)butanoate is CCOC(=O)C(CC)c1c[nH]c2ccc(SC)cc12.
What is the InChIKey of ethyl 2-(5-methylsulfanyl-1H-indol-3-yl)butanoate?
The InChIKey is NAMCTCKRFGFRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-4-11(15(17)18-5-2)13-9-16-14-7-6-10(19-3)8-12(13)14/h6-9,11,16H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(5-methylsulfanyl-1H-indol-3-yl)butanoate?
ethyl 2-(5-methylsulfanyl-1H-indol-3-yl)butanoate has a molecular weight of 277.39 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-methylsulfanyl-1H-indol-3-yl)butanoate is sourced from PubChem (CID 102584292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).