1-ethyl-2-(ethylsulfonylmethyl)indole-5-carboxylic acid

C14H17NO4S — CID 117177444

IUPAC1-ethyl-2-(ethylsulfonylmethyl)indole-5-carboxylic acid
SMILESCCn1c(CS(=O)(=O)CC)cc2cc(C(=O)O)ccc21
InChIInChI=1S/C14H17NO4S/c1-3-15-12(9-20(18,19)4-2)8-11-7-10(14(16)17)5-6-13(11)15/h5-8H,3-4,9H2,1-2H3,(H,16,17)
InChIKeyXXCKAXJFBZTUJE-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.29
Rot. Bonds5

About 1-ethyl-2-(ethylsulfonylmethyl)indole-5-carboxylic acid

1-ethyl-2-(ethylsulfonylmethyl)indole-5-carboxylic acid (PubChem CID 117177444) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 1-ethyl-2-(ethylsulfonylmethyl)indole-5-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-2-(ethylsulfonylmethyl)indole-5-carboxylic acid
PubChem CID117177444
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name1-ethyl-2-(ethylsulfonylmethyl)indole-5-carboxylic acid
SMILESCCn1c(CS(=O)(=O)CC)cc2cc(C(=O)O)ccc21
InChIInChI=1S/C14H17NO4S/c1-3-15-12(9-20(18,19)4-2)8-11-7-10(14(16)17)5-6-13(11)15/h5-8H,3-4,9H2,1-2H3,(H,16,17)
InChIKeyXXCKAXJFBZTUJE-UHFFFAOYSA-N
XLogP2.29
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-2-(methylsulfonylmethyl)indole-6-carboxylic acid
CID 117180892
[1-ethyl-2-(ethylsulfonylmethyl)indol-5-yl]methanamine
CID 117177027
2-(ethylsulfonylmethyl)-1-methylindole-6-carboxylic acid
CID 117180395
2-(ethylsulfonylmethyl)-1-propan-2-ylindole-6-carboxylic acid
CID 117180896
1-ethyl-2-(methylsulfonylmethyl)indol-5-ol
CID 117177179
2-(aminomethyl)-1-methylindole-5-carboxylic acid
CID 83832423
1-ethyl-2-(propan-2-yloxymethyl)indole-6-carboxylic acid
CID 117180916
1-(2-ethylsulfonylethyl)indole-5-carboxylic acid
CID 55230604
1-ethyl-5-fluoro-2-(propan-2-ylsulfonylmethyl)indole
CID 117177184
1-ethyl-2-(phenoxymethyl)indole-6-carboxylic acid
CID 117180897
9-ethylcarbazole-3-carboxylic acid
CID 4912869
1-methyl-2-pentadecylindole-5-carboxylic acid
CID 12797267

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(ethylsulfonylmethyl)indole-5-carboxylic acid?
The IUPAC name of 1-ethyl-2-(ethylsulfonylmethyl)indole-5-carboxylic acid (CID 117177444) is 1-ethyl-2-(ethylsulfonylmethyl)indole-5-carboxylic acid.
What is the SMILES notation for 1-ethyl-2-(ethylsulfonylmethyl)indole-5-carboxylic acid?
The canonical SMILES for 1-ethyl-2-(ethylsulfonylmethyl)indole-5-carboxylic acid is CCn1c(CS(=O)(=O)CC)cc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-ethyl-2-(ethylsulfonylmethyl)indole-5-carboxylic acid?
The InChIKey is XXCKAXJFBZTUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-3-15-12(9-20(18,19)4-2)8-11-7-10(14(16)17)5-6-13(11)15/h5-8H,3-4,9H2,1-2H3,(H,16,17).
What are the key properties of 1-ethyl-2-(ethylsulfonylmethyl)indole-5-carboxylic acid?
1-ethyl-2-(ethylsulfonylmethyl)indole-5-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(ethylsulfonylmethyl)indole-5-carboxylic acid is sourced from PubChem (CID 117177444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).