4-chloro-3-(1H-imidazol-2-ylmethyl)-1-methylsulfonylindole

C13H12ClN3O2S — CID 22262939

IUPAC4-chloro-3-(1H-imidazol-2-ylmethyl)-1-methylsulfonylindole
SMILESCS(=O)(=O)n1cc(Cc2ncc[nH]2)c2c(Cl)cccc21
InChIInChI=1S/C13H12ClN3O2S/c1-20(18,19)17-8-9(7-12-15-5-6-16-12)13-10(14)3-2-4-11(13)17/h2-6,8H,7H2,1H3,(H,15,16)
InChIKeyVSGXYXQVVGRYGL-UHFFFAOYSA-N
MW309.78 g/mol
LogP2.42
Rot. Bonds3

About 4-chloro-3-(1H-imidazol-2-ylmethyl)-1-methylsulfonylindole

4-chloro-3-(1H-imidazol-2-ylmethyl)-1-methylsulfonylindole (PubChem CID 22262939) has the molecular formula C13H12ClN3O2S and a molecular weight of 309.78 g/mol. Its IUPAC name is 4-chloro-3-(1H-imidazol-2-ylmethyl)-1-methylsulfonylindole.

Molecular Properties

Compound Name4-chloro-3-(1H-imidazol-2-ylmethyl)-1-methylsulfonylindole
PubChem CID22262939
Molecular FormulaC13H12ClN3O2S
Molecular Weight309.78 g/mol
Exact Mass309.03
IUPAC Name4-chloro-3-(1H-imidazol-2-ylmethyl)-1-methylsulfonylindole
SMILESCS(=O)(=O)n1cc(Cc2ncc[nH]2)c2c(Cl)cccc21
InChIInChI=1S/C13H12ClN3O2S/c1-20(18,19)17-8-9(7-12-15-5-6-16-12)13-10(14)3-2-4-11(13)17/h2-6,8H,7H2,1H3,(H,15,16)
InChIKeyVSGXYXQVVGRYGL-UHFFFAOYSA-N
XLogP2.42
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(1H-imidazol-2-ylmethyl)-1-methylsulfonylindole?
The IUPAC name of 4-chloro-3-(1H-imidazol-2-ylmethyl)-1-methylsulfonylindole (CID 22262939) is 4-chloro-3-(1H-imidazol-2-ylmethyl)-1-methylsulfonylindole.
What is the SMILES notation for 4-chloro-3-(1H-imidazol-2-ylmethyl)-1-methylsulfonylindole?
The canonical SMILES for 4-chloro-3-(1H-imidazol-2-ylmethyl)-1-methylsulfonylindole is CS(=O)(=O)n1cc(Cc2ncc[nH]2)c2c(Cl)cccc21.
What is the InChIKey of 4-chloro-3-(1H-imidazol-2-ylmethyl)-1-methylsulfonylindole?
The InChIKey is VSGXYXQVVGRYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2S/c1-20(18,19)17-8-9(7-12-15-5-6-16-12)13-10(14)3-2-4-11(13)17/h2-6,8H,7H2,1H3,(H,15,16).
What are the key properties of 4-chloro-3-(1H-imidazol-2-ylmethyl)-1-methylsulfonylindole?
4-chloro-3-(1H-imidazol-2-ylmethyl)-1-methylsulfonylindole has a molecular weight of 309.78 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(1H-imidazol-2-ylmethyl)-1-methylsulfonylindole is sourced from PubChem (CID 22262939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).