methyl 3-(ethylsulfanylmethyl)-1H-indole-4-carboxylate

C13H15NO2S — CID 57305059

IUPACmethyl 3-(ethylsulfanylmethyl)-1H-indole-4-carboxylate
SMILESCCSCc1c[nH]c2cccc(C(=O)OC)c12
InChIInChI=1S/C13H15NO2S/c1-3-17-8-9-7-14-11-6-4-5-10(12(9)11)13(15)16-2/h4-7,14H,3,8H2,1-2H3
InChIKeyCLLFPCLOMJIOCE-UHFFFAOYSA-N
MW249.33 g/mol
LogP3.21
Rot. Bonds4

About methyl 3-(ethylsulfanylmethyl)-1H-indole-4-carboxylate

methyl 3-(ethylsulfanylmethyl)-1H-indole-4-carboxylate (PubChem CID 57305059) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is methyl 3-(ethylsulfanylmethyl)-1H-indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(ethylsulfanylmethyl)-1H-indole-4-carboxylate
PubChem CID57305059
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Namemethyl 3-(ethylsulfanylmethyl)-1H-indole-4-carboxylate
SMILESCCSCc1c[nH]c2cccc(C(=O)OC)c12
InChIInChI=1S/C13H15NO2S/c1-3-17-8-9-7-14-11-6-4-5-10(12(9)11)13(15)16-2/h4-7,14H,3,8H2,1-2H3
InChIKeyCLLFPCLOMJIOCE-UHFFFAOYSA-N
XLogP3.21
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(2-chloroacetyl)-1H-indole-4-carboxylate
CID 23374520
ethyl 3-methyl-1H-indole-4-carboxylate
CID 90251191
methyl 2-amino-5-[(4-bromo-1H-indol-3-yl)methyl]thiophene-3-carboxylate
CID 132507672
3-(ethylsulfonylmethyl)-1H-indole-4-carboxylic acid
CID 117171550
methyl 3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-1H-indole-4-carboxylate
CID 51053133
methyl 2-(1H-indol-3-yl)benzoate
CID 67678189
methyl 3-[2-cyano-3-oxo-3-(quinolin-5-ylamino)propyl]-1H-indole-4-carboxylate
CID 52994381
methyl 2-[2-(ethylcarbamoyl)-3-(1H-indol-3-yl)phenyl]benzoate
CID 69340604
CID 89114350
CID 89114350
methyl 3-(3-fluoro-4-methylbenzoyl)-1H-indole-4-carboxylate
CID 18993213
ethane;methyl 1H-indole-3-carboxylate
CID 143850313
ethyl 4-hydroxy-1H-indole-3-carboxylate
CID 13186947

Frequently Asked Questions

What is the IUPAC name of methyl 3-(ethylsulfanylmethyl)-1H-indole-4-carboxylate?
The IUPAC name of methyl 3-(ethylsulfanylmethyl)-1H-indole-4-carboxylate (CID 57305059) is methyl 3-(ethylsulfanylmethyl)-1H-indole-4-carboxylate.
What is the SMILES notation for methyl 3-(ethylsulfanylmethyl)-1H-indole-4-carboxylate?
The canonical SMILES for methyl 3-(ethylsulfanylmethyl)-1H-indole-4-carboxylate is CCSCc1c[nH]c2cccc(C(=O)OC)c12.
What is the InChIKey of methyl 3-(ethylsulfanylmethyl)-1H-indole-4-carboxylate?
The InChIKey is CLLFPCLOMJIOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-3-17-8-9-7-14-11-6-4-5-10(12(9)11)13(15)16-2/h4-7,14H,3,8H2,1-2H3.
What are the key properties of methyl 3-(ethylsulfanylmethyl)-1H-indole-4-carboxylate?
methyl 3-(ethylsulfanylmethyl)-1H-indole-4-carboxylate has a molecular weight of 249.33 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(ethylsulfanylmethyl)-1H-indole-4-carboxylate is sourced from PubChem (CID 57305059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).