2-(ethylsulfonylmethyl)-1-methylindole-6-carboxylic acid

C13H15NO4S — CID 117180395

IUPAC2-(ethylsulfonylmethyl)-1-methylindole-6-carboxylic acid
SMILESCCS(=O)(=O)Cc1cc2ccc(C(=O)O)cc2n1C
InChIInChI=1S/C13H15NO4S/c1-3-19(17,18)8-11-6-9-4-5-10(13(15)16)7-12(9)14(11)2/h4-7H,3,8H2,1-2H3,(H,15,16)
InChIKeyKDANUYVVUVAVDI-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.81
Rot. Bonds4

About 2-(ethylsulfonylmethyl)-1-methylindole-6-carboxylic acid

2-(ethylsulfonylmethyl)-1-methylindole-6-carboxylic acid (PubChem CID 117180395) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-(ethylsulfonylmethyl)-1-methylindole-6-carboxylic acid.

Molecular Properties

Compound Name2-(ethylsulfonylmethyl)-1-methylindole-6-carboxylic acid
PubChem CID117180395
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name2-(ethylsulfonylmethyl)-1-methylindole-6-carboxylic acid
SMILESCCS(=O)(=O)Cc1cc2ccc(C(=O)O)cc2n1C
InChIInChI=1S/C13H15NO4S/c1-3-19(17,18)8-11-6-9-4-5-10(13(15)16)7-12(9)14(11)2/h4-7H,3,8H2,1-2H3,(H,15,16)
InChIKeyKDANUYVVUVAVDI-UHFFFAOYSA-N
XLogP1.81
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfonylmethyl)-1-methylindole-6-carboxylic acid?
The IUPAC name of 2-(ethylsulfonylmethyl)-1-methylindole-6-carboxylic acid (CID 117180395) is 2-(ethylsulfonylmethyl)-1-methylindole-6-carboxylic acid.
What is the SMILES notation for 2-(ethylsulfonylmethyl)-1-methylindole-6-carboxylic acid?
The canonical SMILES for 2-(ethylsulfonylmethyl)-1-methylindole-6-carboxylic acid is CCS(=O)(=O)Cc1cc2ccc(C(=O)O)cc2n1C.
What is the InChIKey of 2-(ethylsulfonylmethyl)-1-methylindole-6-carboxylic acid?
The InChIKey is KDANUYVVUVAVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-3-19(17,18)8-11-6-9-4-5-10(13(15)16)7-12(9)14(11)2/h4-7H,3,8H2,1-2H3,(H,15,16).
What are the key properties of 2-(ethylsulfonylmethyl)-1-methylindole-6-carboxylic acid?
2-(ethylsulfonylmethyl)-1-methylindole-6-carboxylic acid has a molecular weight of 281.33 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfonylmethyl)-1-methylindole-6-carboxylic acid is sourced from PubChem (CID 117180395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).