1-ethyl-2-(methylsulfonylmethyl)indole-6-carboxylic acid

C13H15NO4S — CID 117180892

IUPAC1-ethyl-2-(methylsulfonylmethyl)indole-6-carboxylic acid
SMILESCCn1c(CS(C)(=O)=O)cc2ccc(C(=O)O)cc21
InChIInChI=1S/C13H15NO4S/c1-3-14-11(8-19(2,17)18)6-9-4-5-10(13(15)16)7-12(9)14/h4-7H,3,8H2,1-2H3,(H,15,16)
InChIKeyISWQHFOBWKSRRZ-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.90
Rot. Bonds4

About 1-ethyl-2-(methylsulfonylmethyl)indole-6-carboxylic acid

1-ethyl-2-(methylsulfonylmethyl)indole-6-carboxylic acid (PubChem CID 117180892) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 1-ethyl-2-(methylsulfonylmethyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-2-(methylsulfonylmethyl)indole-6-carboxylic acid
PubChem CID117180892
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name1-ethyl-2-(methylsulfonylmethyl)indole-6-carboxylic acid
SMILESCCn1c(CS(C)(=O)=O)cc2ccc(C(=O)O)cc21
InChIInChI=1S/C13H15NO4S/c1-3-14-11(8-19(2,17)18)6-9-4-5-10(13(15)16)7-12(9)14/h4-7H,3,8H2,1-2H3,(H,15,16)
InChIKeyISWQHFOBWKSRRZ-UHFFFAOYSA-N
XLogP1.90
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 ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-2-(ethylsulfonylmethyl)indole-5-carboxylic acid
CID 117177444
1-ethyl-2-(propan-2-yloxymethyl)indole-6-carboxylic acid
CID 117180916
1-ethyl-2-(phenoxymethyl)indole-6-carboxylic acid
CID 117180897
2-(ethylsulfonylmethyl)-1-methylindole-6-carboxylic acid
CID 117180395
2-(ethylsulfonylmethyl)-1-propan-2-ylindole-6-carboxylic acid
CID 117180896
1-[(2-chlorophenyl)methyl]-2-ethylindole-6-carboxylic acid
CID 150063466
1-methyl-2-undecylindole-6-carboxylic acid
CID 12797266
1-methyl-2-(methylsulfanylmethyl)indole-6-carboxylic acid
CID 117180439
1-ethyl-2-(methylsulfonylmethyl)indol-4-amine
CID 117173779
2-(methylsulfonylmethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358037
2-(azepan-1-ylmethyl)-1-methylindole-6-carboxylic acid
CID 117180384
3-(1-ethyl-6-fluoroindol-2-yl)-2-methylpropanoic acid
CID 117122874

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(methylsulfonylmethyl)indole-6-carboxylic acid?
The IUPAC name of 1-ethyl-2-(methylsulfonylmethyl)indole-6-carboxylic acid (CID 117180892) is 1-ethyl-2-(methylsulfonylmethyl)indole-6-carboxylic acid.
What is the SMILES notation for 1-ethyl-2-(methylsulfonylmethyl)indole-6-carboxylic acid?
The canonical SMILES for 1-ethyl-2-(methylsulfonylmethyl)indole-6-carboxylic acid is CCn1c(CS(C)(=O)=O)cc2ccc(C(=O)O)cc21.
What is the InChIKey of 1-ethyl-2-(methylsulfonylmethyl)indole-6-carboxylic acid?
The InChIKey is ISWQHFOBWKSRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-3-14-11(8-19(2,17)18)6-9-4-5-10(13(15)16)7-12(9)14/h4-7H,3,8H2,1-2H3,(H,15,16).
What are the key properties of 1-ethyl-2-(methylsulfonylmethyl)indole-6-carboxylic acid?
1-ethyl-2-(methylsulfonylmethyl)indole-6-carboxylic acid has a molecular weight of 281.33 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(methylsulfonylmethyl)indole-6-carboxylic acid is sourced from PubChem (CID 117180892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).