5-chloro-2-(ethylsulfonylmethyl)-1-methylindole

C12H14ClNO2S — CID 117176679

IUPAC5-chloro-2-(ethylsulfonylmethyl)-1-methylindole
SMILESCCS(=O)(=O)Cc1cc2cc(Cl)ccc2n1C
InChIInChI=1S/C12H14ClNO2S/c1-3-17(15,16)8-11-7-9-6-10(13)4-5-12(9)14(11)2/h4-7H,3,8H2,1-2H3
InChIKeyOTTRDYZPYZSLNF-UHFFFAOYSA-N
MW271.77 g/mol
LogP2.77
Rot. Bonds3

About 5-chloro-2-(ethylsulfonylmethyl)-1-methylindole

5-chloro-2-(ethylsulfonylmethyl)-1-methylindole (PubChem CID 117176679) has the molecular formula C12H14ClNO2S and a molecular weight of 271.77 g/mol. Its IUPAC name is 5-chloro-2-(ethylsulfonylmethyl)-1-methylindole.

Molecular Properties

Compound Name5-chloro-2-(ethylsulfonylmethyl)-1-methylindole
PubChem CID117176679
Molecular FormulaC12H14ClNO2S
Molecular Weight271.77 g/mol
Exact Mass271.04
IUPAC Name5-chloro-2-(ethylsulfonylmethyl)-1-methylindole
SMILESCCS(=O)(=O)Cc1cc2cc(Cl)ccc2n1C
InChIInChI=1S/C12H14ClNO2S/c1-3-17(15,16)8-11-7-9-6-10(13)4-5-12(9)14(11)2/h4-7H,3,8H2,1-2H3
InChIKeyOTTRDYZPYZSLNF-UHFFFAOYSA-N
XLogP2.77
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(ethylsulfonylmethyl)-1-methylindole?
The IUPAC name of 5-chloro-2-(ethylsulfonylmethyl)-1-methylindole (CID 117176679) is 5-chloro-2-(ethylsulfonylmethyl)-1-methylindole.
What is the SMILES notation for 5-chloro-2-(ethylsulfonylmethyl)-1-methylindole?
The canonical SMILES for 5-chloro-2-(ethylsulfonylmethyl)-1-methylindole is CCS(=O)(=O)Cc1cc2cc(Cl)ccc2n1C.
What is the InChIKey of 5-chloro-2-(ethylsulfonylmethyl)-1-methylindole?
The InChIKey is OTTRDYZPYZSLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2S/c1-3-17(15,16)8-11-7-9-6-10(13)4-5-12(9)14(11)2/h4-7H,3,8H2,1-2H3.
What are the key properties of 5-chloro-2-(ethylsulfonylmethyl)-1-methylindole?
5-chloro-2-(ethylsulfonylmethyl)-1-methylindole has a molecular weight of 271.77 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(ethylsulfonylmethyl)-1-methylindole is sourced from PubChem (CID 117176679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).