4-bromo-1-ethyl-2-(methylsulfonylmethyl)indole

C12H14BrNO2S — CID 117173791

IUPAC4-bromo-1-ethyl-2-(methylsulfonylmethyl)indole
SMILESCCn1c(CS(C)(=O)=O)cc2c(Br)cccc21
InChIInChI=1S/C12H14BrNO2S/c1-3-14-9(8-17(2,15)16)7-10-11(13)5-4-6-12(10)14/h4-7H,3,8H2,1-2H3
InChIKeyORYKJGSFUWMXQP-UHFFFAOYSA-N
MW316.22 g/mol
LogP2.97
Rot. Bonds3

About 4-bromo-1-ethyl-2-(methylsulfonylmethyl)indole

4-bromo-1-ethyl-2-(methylsulfonylmethyl)indole (PubChem CID 117173791) has the molecular formula C12H14BrNO2S and a molecular weight of 316.22 g/mol. Its IUPAC name is 4-bromo-1-ethyl-2-(methylsulfonylmethyl)indole.

Molecular Properties

Compound Name4-bromo-1-ethyl-2-(methylsulfonylmethyl)indole
PubChem CID117173791
Molecular FormulaC12H14BrNO2S
Molecular Weight316.22 g/mol
Exact Mass314.99
IUPAC Name4-bromo-1-ethyl-2-(methylsulfonylmethyl)indole
SMILESCCn1c(CS(C)(=O)=O)cc2c(Br)cccc21
InChIInChI=1S/C12H14BrNO2S/c1-3-14-9(8-17(2,15)16)7-10-11(13)5-4-6-12(10)14/h4-7H,3,8H2,1-2H3
InChIKeyORYKJGSFUWMXQP-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

Analyze 4-bromo-1-ethyl-2-(methylsulfonylmethyl)indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-2-(methylsulfonylmethyl)indol-4-amine
CID 117173779
4-chloro-1-ethyl-2-(methylsulfonylmethyl)indole
CID 117173788
7-bromo-1-ethyl-3-(methylsulfonylmethyl)indole
CID 117182373
4-chloro-1-ethyl-2-(propan-2-ylsulfonylmethyl)indole
CID 117173790
2-(4-bromo-1-ethylindol-2-yl)propan-2-ol
CID 117120397
1-bromo-9-ethylcarbazole
CID 19736997
1-ethyl-2-(methylsulfonylmethyl)indol-5-ol
CID 117177179
1-ethyl-2-(methylsulfonylmethyl)indole-6-carboxylic acid
CID 117180892
2-(4-bromo-2-methylindol-1-yl)acetaldehyde
CID 83843794
2-(ethoxymethyl)-1-ethylindol-4-amine
CID 117173980
1-(4-bromo-1-methylindol-2-yl)-N,N-dimethylmethanamine
CID 117173114
2,7-dibromo-1-ethyl-3-methylindole
CID 117127877

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-2-(methylsulfonylmethyl)indole?
The IUPAC name of 4-bromo-1-ethyl-2-(methylsulfonylmethyl)indole (CID 117173791) is 4-bromo-1-ethyl-2-(methylsulfonylmethyl)indole.
What is the SMILES notation for 4-bromo-1-ethyl-2-(methylsulfonylmethyl)indole?
The canonical SMILES for 4-bromo-1-ethyl-2-(methylsulfonylmethyl)indole is CCn1c(CS(C)(=O)=O)cc2c(Br)cccc21.
What is the InChIKey of 4-bromo-1-ethyl-2-(methylsulfonylmethyl)indole?
The InChIKey is ORYKJGSFUWMXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2S/c1-3-14-9(8-17(2,15)16)7-10-11(13)5-4-6-12(10)14/h4-7H,3,8H2,1-2H3.
What are the key properties of 4-bromo-1-ethyl-2-(methylsulfonylmethyl)indole?
4-bromo-1-ethyl-2-(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 4-bromo-1-ethyl-2-(methylsulfonylmethyl)indole is sourced from PubChem (CID 117173791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).