1-(2-ethylsulfonylethyl)indole-3-carboxylic acid

C13H15NO4S — CID 43807959

IUPAC1-(2-ethylsulfonylethyl)indole-3-carboxylic acid
SMILESCCS(=O)(=O)CCn1cc(C(=O)O)c2ccccc21
InChIInChI=1S/C13H15NO4S/c1-2-19(17,18)8-7-14-9-11(13(15)16)10-5-3-4-6-12(10)14/h3-6,9H,2,7-8H2,1H3,(H,15,16)
InChIKeyATVBANLDMURYKG-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.77
Rot. Bonds5

About 1-(2-ethylsulfonylethyl)indole-3-carboxylic acid

1-(2-ethylsulfonylethyl)indole-3-carboxylic acid (PubChem CID 43807959) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 1-(2-ethylsulfonylethyl)indole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethylsulfonylethyl)indole-3-carboxylic acid
PubChem CID43807959
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name1-(2-ethylsulfonylethyl)indole-3-carboxylic acid
SMILESCCS(=O)(=O)CCn1cc(C(=O)O)c2ccccc21
InChIInChI=1S/C13H15NO4S/c1-2-19(17,18)8-7-14-9-11(13(15)16)10-5-3-4-6-12(10)14/h3-6,9H,2,7-8H2,1H3,(H,15,16)
InChIKeyATVBANLDMURYKG-UHFFFAOYSA-N
XLogP1.77
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(carboxymethyl)indole-3-carboxylic acid
CID 14914502
1-(2-propan-2-yloxyethyl)indole-3-carboxylic acid
CID 54957599
1-[2-[ethyl(methyl)amino]-2-oxoethyl]indole-3-carboxylic acid
CID 43309799
1-[(1-ethylpiperidin-4-yl)methyl]indole-3-carboxylic acid
CID 54164902
1-[1-(2-ethylsulfonylethyl)indol-3-yl]propan-2-amine
CID 66406061
1-[2-(1-methylpiperidin-2-yl)ethyl]indole-3-carboxylic acid
CID 67255296
1-propyl-N-(2-sulfamoylethyl)indole-3-carboxamide
CID 51102367
1-(naphthalen-1-ylmethyl)indole-3-carboxylic acid
CID 91690124
[1-(2-propylsulfonylethyl)indol-3-yl]methanamine
CID 106717671
1-propan-2-ylsulfonylindole-3-carboxylic acid
CID 90031230
1-(3-hydroxy-3-methylbutyl)-4-oxoquinoline-3-carboxylic acid
CID 79354862
1-[(4-ethylmorpholin-2-yl)methyl]indole-3-carboxylic acid
CID 79175356

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfonylethyl)indole-3-carboxylic acid?
The IUPAC name of 1-(2-ethylsulfonylethyl)indole-3-carboxylic acid (CID 43807959) is 1-(2-ethylsulfonylethyl)indole-3-carboxylic acid.
What is the SMILES notation for 1-(2-ethylsulfonylethyl)indole-3-carboxylic acid?
The canonical SMILES for 1-(2-ethylsulfonylethyl)indole-3-carboxylic acid is CCS(=O)(=O)CCn1cc(C(=O)O)c2ccccc21.
What is the InChIKey of 1-(2-ethylsulfonylethyl)indole-3-carboxylic acid?
The InChIKey is ATVBANLDMURYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-2-19(17,18)8-7-14-9-11(13(15)16)10-5-3-4-6-12(10)14/h3-6,9H,2,7-8H2,1H3,(H,15,16).
What are the key properties of 1-(2-ethylsulfonylethyl)indole-3-carboxylic acid?
1-(2-ethylsulfonylethyl)indole-3-carboxylic acid has a molecular weight of 281.33 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfonylethyl)indole-3-carboxylic acid is sourced from PubChem (CID 43807959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).