6-chloro-1-(2-methylsulfonylethyl)indole-2-carboxylic acid

C12H12ClNO4S — CID 23510153

IUPAC6-chloro-1-(2-methylsulfonylethyl)indole-2-carboxylic acid
SMILESCS(=O)(=O)CCn1c(C(=O)O)cc2ccc(Cl)cc21
InChIInChI=1S/C12H12ClNO4S/c1-19(17,18)5-4-14-10-7-9(13)3-2-8(10)6-11(14)12(15)16/h2-3,6-7H,4-5H2,1H3,(H,15,16)
InChIKeyGNHWJIXTJLMYQR-UHFFFAOYSA-N
MW301.75 g/mol
LogP2.04
Rot. Bonds4

About 6-chloro-1-(2-methylsulfonylethyl)indole-2-carboxylic acid

6-chloro-1-(2-methylsulfonylethyl)indole-2-carboxylic acid (PubChem CID 23510153) has the molecular formula C12H12ClNO4S and a molecular weight of 301.75 g/mol. Its IUPAC name is 6-chloro-1-(2-methylsulfonylethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-1-(2-methylsulfonylethyl)indole-2-carboxylic acid
PubChem CID23510153
Molecular FormulaC12H12ClNO4S
Molecular Weight301.75 g/mol
Exact Mass301.02
IUPAC Name6-chloro-1-(2-methylsulfonylethyl)indole-2-carboxylic acid
SMILESCS(=O)(=O)CCn1c(C(=O)O)cc2ccc(Cl)cc21
InChIInChI=1S/C12H12ClNO4S/c1-19(17,18)5-4-14-10-7-9(13)3-2-8(10)6-11(14)12(15)16/h2-3,6-7H,4-5H2,1H3,(H,15,16)
InChIKeyGNHWJIXTJLMYQR-UHFFFAOYSA-N
XLogP2.04
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(2-methylsulfonylethyl)indole-2-carboxylic acid?
The IUPAC name of 6-chloro-1-(2-methylsulfonylethyl)indole-2-carboxylic acid (CID 23510153) is 6-chloro-1-(2-methylsulfonylethyl)indole-2-carboxylic acid.
What is the SMILES notation for 6-chloro-1-(2-methylsulfonylethyl)indole-2-carboxylic acid?
The canonical SMILES for 6-chloro-1-(2-methylsulfonylethyl)indole-2-carboxylic acid is CS(=O)(=O)CCn1c(C(=O)O)cc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-1-(2-methylsulfonylethyl)indole-2-carboxylic acid?
The InChIKey is GNHWJIXTJLMYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO4S/c1-19(17,18)5-4-14-10-7-9(13)3-2-8(10)6-11(14)12(15)16/h2-3,6-7H,4-5H2,1H3,(H,15,16).
What are the key properties of 6-chloro-1-(2-methylsulfonylethyl)indole-2-carboxylic acid?
6-chloro-1-(2-methylsulfonylethyl)indole-2-carboxylic acid has a molecular weight of 301.75 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(2-methylsulfonylethyl)indole-2-carboxylic acid is sourced from PubChem (CID 23510153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).