5-methylsulfonyl-1H-indole-2-carboxylic acid

C10H9NO4S — CID 22394446

IUPAC5-methylsulfonyl-1H-indole-2-carboxylic acid
SMILESCS(=O)(=O)c1ccc2[nH]c(C(=O)O)cc2c1
InChIInChI=1S/C10H9NO4S/c1-16(14,15)7-2-3-8-6(4-7)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13)
InChIKeyOMDMAZNVKWBUDD-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.27
Rot. Bonds2

About 5-methylsulfonyl-1H-indole-2-carboxylic acid

5-methylsulfonyl-1H-indole-2-carboxylic acid (PubChem CID 22394446) has the molecular formula C10H9NO4S and a molecular weight of 239.25 g/mol. Its IUPAC name is 5-methylsulfonyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-methylsulfonyl-1H-indole-2-carboxylic acid
PubChem CID22394446
Molecular FormulaC10H9NO4S
Molecular Weight239.25 g/mol
Exact Mass239.03
IUPAC Name5-methylsulfonyl-1H-indole-2-carboxylic acid
SMILESCS(=O)(=O)c1ccc2[nH]c(C(=O)O)cc2c1
InChIInChI=1S/C10H9NO4S/c1-16(14,15)7-2-3-8-6(4-7)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13)
InChIKeyOMDMAZNVKWBUDD-UHFFFAOYSA-N
XLogP1.27
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-1H-indole-2-carboxylic acid?
The IUPAC name of 5-methylsulfonyl-1H-indole-2-carboxylic acid (CID 22394446) is 5-methylsulfonyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-methylsulfonyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-methylsulfonyl-1H-indole-2-carboxylic acid is CS(=O)(=O)c1ccc2[nH]c(C(=O)O)cc2c1.
What is the InChIKey of 5-methylsulfonyl-1H-indole-2-carboxylic acid?
The InChIKey is OMDMAZNVKWBUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4S/c1-16(14,15)7-2-3-8-6(4-7)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13).
What are the key properties of 5-methylsulfonyl-1H-indole-2-carboxylic acid?
5-methylsulfonyl-1H-indole-2-carboxylic acid has a molecular weight of 239.25 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 22394446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).