5-bromo-1-ethyl-3-(methylsulfonylmethyl)indole

C12H14BrNO2S — CID 117175523

IUPAC5-bromo-1-ethyl-3-(methylsulfonylmethyl)indole
SMILESCCn1cc(CS(C)(=O)=O)c2cc(Br)ccc21
InChIInChI=1S/C12H14BrNO2S/c1-3-14-7-9(8-17(2,15)16)11-6-10(13)4-5-12(11)14/h4-7H,3,8H2,1-2H3
InChIKeyWAPYXPIRWNCHJI-UHFFFAOYSA-N
MW316.22 g/mol
LogP2.97
Rot. Bonds3

About 5-bromo-1-ethyl-3-(methylsulfonylmethyl)indole

5-bromo-1-ethyl-3-(methylsulfonylmethyl)indole (PubChem CID 117175523) has the molecular formula C12H14BrNO2S and a molecular weight of 316.22 g/mol. Its IUPAC name is 5-bromo-1-ethyl-3-(methylsulfonylmethyl)indole.

Molecular Properties

Compound Name5-bromo-1-ethyl-3-(methylsulfonylmethyl)indole
PubChem CID117175523
Molecular FormulaC12H14BrNO2S
Molecular Weight316.22 g/mol
Exact Mass314.99
IUPAC Name5-bromo-1-ethyl-3-(methylsulfonylmethyl)indole
SMILESCCn1cc(CS(C)(=O)=O)c2cc(Br)ccc21
InChIInChI=1S/C12H14BrNO2S/c1-3-14-7-9(8-17(2,15)16)11-6-10(13)4-5-12(11)14/h4-7H,3,8H2,1-2H3
InChIKeyWAPYXPIRWNCHJI-UHFFFAOYSA-N
XLogP2.97
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-ethyl-3-(methylsulfonylmethyl)indole?
The IUPAC name of 5-bromo-1-ethyl-3-(methylsulfonylmethyl)indole (CID 117175523) is 5-bromo-1-ethyl-3-(methylsulfonylmethyl)indole.
What is the SMILES notation for 5-bromo-1-ethyl-3-(methylsulfonylmethyl)indole?
The canonical SMILES for 5-bromo-1-ethyl-3-(methylsulfonylmethyl)indole is CCn1cc(CS(C)(=O)=O)c2cc(Br)ccc21.
What is the InChIKey of 5-bromo-1-ethyl-3-(methylsulfonylmethyl)indole?
The InChIKey is WAPYXPIRWNCHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2S/c1-3-14-7-9(8-17(2,15)16)11-6-10(13)4-5-12(11)14/h4-7H,3,8H2,1-2H3.
What are the key properties of 5-bromo-1-ethyl-3-(methylsulfonylmethyl)indole?
5-bromo-1-ethyl-3-(methylsulfonylmethyl)indole has a molecular weight of 316.22 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-ethyl-3-(methylsulfonylmethyl)indole is sourced from PubChem (CID 117175523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).