3-(ethylsulfonylmethyl)-1H-indole-4-carboxylic acid

C12H13NO4S — CID 117171550

IUPAC3-(ethylsulfonylmethyl)-1H-indole-4-carboxylic acid
SMILESCCS(=O)(=O)Cc1c[nH]c2cccc(C(=O)O)c12
InChIInChI=1S/C12H13NO4S/c1-2-18(16,17)7-8-6-13-10-5-3-4-9(11(8)10)12(14)15/h3-6,13H,2,7H2,1H3,(H,14,15)
InChIKeyXDKKIMRCTQERLG-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.80
Rot. Bonds4

About 3-(ethylsulfonylmethyl)-1H-indole-4-carboxylic acid

3-(ethylsulfonylmethyl)-1H-indole-4-carboxylic acid (PubChem CID 117171550) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 3-(ethylsulfonylmethyl)-1H-indole-4-carboxylic acid.

Molecular Properties

Compound Name3-(ethylsulfonylmethyl)-1H-indole-4-carboxylic acid
PubChem CID117171550
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name3-(ethylsulfonylmethyl)-1H-indole-4-carboxylic acid
SMILESCCS(=O)(=O)Cc1c[nH]c2cccc(C(=O)O)c12
InChIInChI=1S/C12H13NO4S/c1-2-18(16,17)7-8-6-13-10-5-3-4-9(11(8)10)12(14)15/h3-6,13H,2,7H2,1H3,(H,14,15)
InChIKeyXDKKIMRCTQERLG-UHFFFAOYSA-N
XLogP1.80
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1H-indole-4-carboxylic acid
CID 83481883
3-[(2-chlorophenoxy)methyl]-1H-indole-4-carboxylic acid
CID 117171560
3-(pyridin-3-yloxymethyl)-1H-indole-4-carboxylic acid
CID 117171587
4-ethyl-1-oxo-2H-isoquinoline-5-carboxylic acid
CID 115063502
4-methyl-3-(methylsulfonylmethyl)-1H-indole
CID 117184546
4-(2-phenylethyl)-1H-indole-3-carboxylic acid
CID 174560063
methyl 3-(ethylsulfanylmethyl)-1H-indole-4-carboxylate
CID 57305059
3-(aminomethyl)-1H-indole-4-carboxylate;hydrochloride
CID 22266685
3-(propan-2-ylsulfonylmethyl)-1H-indole-7-carboxylic acid
CID 117182125
2-(4-ethoxy-1H-indol-3-yl)acetic acid
CID 45094545
2-methyl-3-propyl-1H-indole-4-carboxylic acid
CID 83964335
4-methylsulfanyl-1H-indole-3-carboxylic acid
CID 83916577

Frequently Asked Questions

What is the IUPAC name of 3-(ethylsulfonylmethyl)-1H-indole-4-carboxylic acid?
The IUPAC name of 3-(ethylsulfonylmethyl)-1H-indole-4-carboxylic acid (CID 117171550) is 3-(ethylsulfonylmethyl)-1H-indole-4-carboxylic acid.
What is the SMILES notation for 3-(ethylsulfonylmethyl)-1H-indole-4-carboxylic acid?
The canonical SMILES for 3-(ethylsulfonylmethyl)-1H-indole-4-carboxylic acid is CCS(=O)(=O)Cc1c[nH]c2cccc(C(=O)O)c12.
What is the InChIKey of 3-(ethylsulfonylmethyl)-1H-indole-4-carboxylic acid?
The InChIKey is XDKKIMRCTQERLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-2-18(16,17)7-8-6-13-10-5-3-4-9(11(8)10)12(14)15/h3-6,13H,2,7H2,1H3,(H,14,15).
What are the key properties of 3-(ethylsulfonylmethyl)-1H-indole-4-carboxylic acid?
3-(ethylsulfonylmethyl)-1H-indole-4-carboxylic acid has a molecular weight of 267.31 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylsulfonylmethyl)-1H-indole-4-carboxylic acid is sourced from PubChem (CID 117171550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).