ethyl 3-methylsulfinyl-1H-indole-5-carboxylate

C12H13NO3S — CID 70624739

IUPACethyl 3-methylsulfinyl-1H-indole-5-carboxylate
SMILESCCOC(=O)c1ccc2[nH]cc(S(C)=O)c2c1
InChIInChI=1S/C12H13NO3S/c1-3-16-12(14)8-4-5-10-9(6-8)11(7-13-10)17(2)15/h4-7,13H,3H2,1-2H3
InChIKeyDTWKXBYZEWLLAG-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.08
Rot. Bonds3

About ethyl 3-methylsulfinyl-1H-indole-5-carboxylate

ethyl 3-methylsulfinyl-1H-indole-5-carboxylate (PubChem CID 70624739) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is ethyl 3-methylsulfinyl-1H-indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-methylsulfinyl-1H-indole-5-carboxylate
PubChem CID70624739
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Nameethyl 3-methylsulfinyl-1H-indole-5-carboxylate
SMILESCCOC(=O)c1ccc2[nH]cc(S(C)=O)c2c1
InChIInChI=1S/C12H13NO3S/c1-3-16-12(14)8-4-5-10-9(6-8)11(7-13-10)17(2)15/h4-7,13H,3H2,1-2H3
InChIKeyDTWKXBYZEWLLAG-UHFFFAOYSA-N
XLogP2.08
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-propanoyl-1H-indole-5-carboxylate
CID 170857376
ethyl 3-benzoyl-1H-indole-5-carboxylate
CID 10589798
ethyl 3-(3-methylbut-2-enoyl)-1H-indole-5-carboxylate
CID 170857381
ethyl 4-methyl-2-oxo-1H-quinoline-6-carboxylate
CID 7453721
ethyl 3-ethyl-2-methyl-4-oxo-1H-quinoline-6-carboxylate
CID 927791
ethyl 2-methyl-3-(sulfanylmethoxy)-1H-indole-5-carboxylate
CID 57004484
ethyl 5,8-dimethyl-9H-carbazole-3-carboxylate
CID 165353814
butyl 3-chloro-1H-indole-5-carboxylate
CID 174487827
N-methyl-3-methylsulfinyl-1H-indole-6-carboxamide
CID 118676839
2-(5-ethoxycarbonyl-2-methyl-1H-indol-3-yl)acetic acid
CID 21191839
3-ethyl-1H-indole-5-carboxylic acid
CID 70338709
5-ethoxycarbonyl-2-fluorobenzenesulfinic acid
CID 165453657

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methylsulfinyl-1H-indole-5-carboxylate?
The IUPAC name of ethyl 3-methylsulfinyl-1H-indole-5-carboxylate (CID 70624739) is ethyl 3-methylsulfinyl-1H-indole-5-carboxylate.
What is the SMILES notation for ethyl 3-methylsulfinyl-1H-indole-5-carboxylate?
The canonical SMILES for ethyl 3-methylsulfinyl-1H-indole-5-carboxylate is CCOC(=O)c1ccc2[nH]cc(S(C)=O)c2c1.
What is the InChIKey of ethyl 3-methylsulfinyl-1H-indole-5-carboxylate?
The InChIKey is DTWKXBYZEWLLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-3-16-12(14)8-4-5-10-9(6-8)11(7-13-10)17(2)15/h4-7,13H,3H2,1-2H3.
What are the key properties of ethyl 3-methylsulfinyl-1H-indole-5-carboxylate?
ethyl 3-methylsulfinyl-1H-indole-5-carboxylate has a molecular weight of 251.31 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methylsulfinyl-1H-indole-5-carboxylate is sourced from PubChem (CID 70624739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).