2-methyl-6-methylsulfonylindole-1-carboxylic acid

C11H11NO4S — CID 22034368

IUPAC2-methyl-6-methylsulfonylindole-1-carboxylic acid
SMILESCc1cc2ccc(S(C)(=O)=O)cc2n1C(=O)O
InChIInChI=1S/C11H11NO4S/c1-7-5-8-3-4-9(17(2,15)16)6-10(8)12(7)11(13)14/h3-6H,1-2H3,(H,13,14)
InChIKeyLLHMOPBIYIFPNT-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.88
Rot. Bonds1

About 2-methyl-6-methylsulfonylindole-1-carboxylic acid

2-methyl-6-methylsulfonylindole-1-carboxylic acid (PubChem CID 22034368) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is 2-methyl-6-methylsulfonylindole-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-6-methylsulfonylindole-1-carboxylic acid
PubChem CID22034368
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Name2-methyl-6-methylsulfonylindole-1-carboxylic acid
SMILESCc1cc2ccc(S(C)(=O)=O)cc2n1C(=O)O
InChIInChI=1S/C11H11NO4S/c1-7-5-8-3-4-9(17(2,15)16)6-10(8)12(7)11(13)14/h3-6H,1-2H3,(H,13,14)
InChIKeyLLHMOPBIYIFPNT-UHFFFAOYSA-N
XLogP1.88
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-methylsulfonylindole-1-carboxylic acid?
The IUPAC name of 2-methyl-6-methylsulfonylindole-1-carboxylic acid (CID 22034368) is 2-methyl-6-methylsulfonylindole-1-carboxylic acid.
What is the SMILES notation for 2-methyl-6-methylsulfonylindole-1-carboxylic acid?
The canonical SMILES for 2-methyl-6-methylsulfonylindole-1-carboxylic acid is Cc1cc2ccc(S(C)(=O)=O)cc2n1C(=O)O.
What is the InChIKey of 2-methyl-6-methylsulfonylindole-1-carboxylic acid?
The InChIKey is LLHMOPBIYIFPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c1-7-5-8-3-4-9(17(2,15)16)6-10(8)12(7)11(13)14/h3-6H,1-2H3,(H,13,14).
What are the key properties of 2-methyl-6-methylsulfonylindole-1-carboxylic acid?
2-methyl-6-methylsulfonylindole-1-carboxylic acid has a molecular weight of 253.28 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-methylsulfonylindole-1-carboxylic acid is sourced from PubChem (CID 22034368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).