ethyl 2-methyl-3-(sulfanylmethoxy)-1H-indole-5-carboxylate

C13H15NO3S — CID 57004484

IUPACethyl 2-methyl-3-(sulfanylmethoxy)-1H-indole-5-carboxylate
SMILESCCOC(=O)c1ccc2[nH]c(C)c(OCS)c2c1
InChIInChI=1S/C13H15NO3S/c1-3-16-13(15)9-4-5-11-10(6-9)12(17-7-18)8(2)14-11/h4-6,14,18H,3,7H2,1-2H3
InChIKeyLCPROGGXAVFYHI-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.92
Rot. Bonds4

About ethyl 2-methyl-3-(sulfanylmethoxy)-1H-indole-5-carboxylate

ethyl 2-methyl-3-(sulfanylmethoxy)-1H-indole-5-carboxylate (PubChem CID 57004484) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is ethyl 2-methyl-3-(sulfanylmethoxy)-1H-indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-3-(sulfanylmethoxy)-1H-indole-5-carboxylate
PubChem CID57004484
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Nameethyl 2-methyl-3-(sulfanylmethoxy)-1H-indole-5-carboxylate
SMILESCCOC(=O)c1ccc2[nH]c(C)c(OCS)c2c1
InChIInChI=1S/C13H15NO3S/c1-3-16-13(15)9-4-5-11-10(6-9)12(17-7-18)8(2)14-11/h4-6,14,18H,3,7H2,1-2H3
InChIKeyLCPROGGXAVFYHI-UHFFFAOYSA-N
XLogP2.92
TPSA51.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-ethyl-2-methyl-4-oxo-1H-quinoline-6-carboxylate
CID 927791
2-(5-ethoxycarbonyl-2-methyl-1H-indol-3-yl)acetic acid
CID 21191839
ethyl 4-methyl-2-oxo-1H-quinoline-6-carboxylate
CID 7453721
ethyl 5,8-dimethyl-9H-carbazole-3-carboxylate
CID 165353814
ethyl 2-methyl-4-oxo-3-(pyrrolidin-1-ium-1-ylmethyl)-1H-quinoline-6-carboxylate
CID 4614042
[2-(dimethylamino)-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 18080215
diethyl 6-propyl-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate
CID 22025388
diethyl 5H-pyrimido[5,4-b]indole-2,8-dicarboxylate
CID 54006151
methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 11344717
ethyl 3-methylsulfinyl-1H-indole-5-carboxylate
CID 70624739
(2-methoxy-2-oxoethyl) 2,3-dimethyl-1H-indole-5-carboxylate
CID 18099294
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 18130420

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-(sulfanylmethoxy)-1H-indole-5-carboxylate?
The IUPAC name of ethyl 2-methyl-3-(sulfanylmethoxy)-1H-indole-5-carboxylate (CID 57004484) is ethyl 2-methyl-3-(sulfanylmethoxy)-1H-indole-5-carboxylate.
What is the SMILES notation for ethyl 2-methyl-3-(sulfanylmethoxy)-1H-indole-5-carboxylate?
The canonical SMILES for ethyl 2-methyl-3-(sulfanylmethoxy)-1H-indole-5-carboxylate is CCOC(=O)c1ccc2[nH]c(C)c(OCS)c2c1.
What is the InChIKey of ethyl 2-methyl-3-(sulfanylmethoxy)-1H-indole-5-carboxylate?
The InChIKey is LCPROGGXAVFYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-3-16-13(15)9-4-5-11-10(6-9)12(17-7-18)8(2)14-11/h4-6,14,18H,3,7H2,1-2H3.
What are the key properties of ethyl 2-methyl-3-(sulfanylmethoxy)-1H-indole-5-carboxylate?
ethyl 2-methyl-3-(sulfanylmethoxy)-1H-indole-5-carboxylate has a molecular weight of 265.33 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-(sulfanylmethoxy)-1H-indole-5-carboxylate is sourced from PubChem (CID 57004484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).