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

C12H14BrNO2S — CID 117182373

IUPAC7-bromo-1-ethyl-3-(methylsulfonylmethyl)indole
SMILESCCn1cc(CS(C)(=O)=O)c2cccc(Br)c21
InChIInChI=1S/C12H14BrNO2S/c1-3-14-7-9(8-17(2,15)16)10-5-4-6-11(13)12(10)14/h4-7H,3,8H2,1-2H3
InChIKeyHKEVSCHLMGLTLN-UHFFFAOYSA-N
MW316.22 g/mol
LogP2.97
Rot. Bonds3

About 7-bromo-1-ethyl-3-(methylsulfonylmethyl)indole

7-bromo-1-ethyl-3-(methylsulfonylmethyl)indole (PubChem CID 117182373) has the molecular formula C12H14BrNO2S and a molecular weight of 316.22 g/mol. Its IUPAC name is 7-bromo-1-ethyl-3-(methylsulfonylmethyl)indole.

Molecular Properties

Compound Name7-bromo-1-ethyl-3-(methylsulfonylmethyl)indole
PubChem CID117182373
Molecular FormulaC12H14BrNO2S
Molecular Weight316.22 g/mol
Exact Mass314.99
IUPAC Name7-bromo-1-ethyl-3-(methylsulfonylmethyl)indole
SMILESCCn1cc(CS(C)(=O)=O)c2cccc(Br)c21
InChIInChI=1S/C12H14BrNO2S/c1-3-14-7-9(8-17(2,15)16)10-5-4-6-11(13)12(10)14/h4-7H,3,8H2,1-2H3
InChIKeyHKEVSCHLMGLTLN-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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Related Compounds

1-(7-bromo-1-ethylindol-3-yl)propan-2-one
CID 117197654
7-bromo-1-ethyl-3-(propan-2-ylsulfanylmethyl)indole
CID 117182552
5-bromo-1-ethyl-3-(methylsulfonylmethyl)indole
CID 117175523
4-bromo-1-ethyl-2-(methylsulfonylmethyl)indole
CID 117173791
[1-methyl-3-(methylsulfonylmethyl)indol-7-yl]methanamine
CID 117181683
1-ethyl-3-(hydroxymethyl)indol-7-ol
CID 117182594
[3-(methylsulfonylmethyl)-1-propan-2-ylindol-7-yl]methanamine
CID 117182209
2,7-dibromo-1-ethyl-3-methylindole
CID 117127877
7-bromo-3-ethyl-1-(4-methylphenyl)sulfonylindole
CID 173164693
3-(7-bromo-1-ethylindol-3-yl)-4-(7-bromo-1H-indol-3-yl)-1-methylpyrrole-2,5-dione
CID 137393230
2-(7-bromo-1-prop-2-enylindol-3-yl)acetaldehyde
CID 141150463
ethyl 4-[7-bromo-1-(4-ethoxy-4-oxobutyl)indol-3-yl]butanoate
CID 66738975

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-ethyl-3-(methylsulfonylmethyl)indole?
The IUPAC name of 7-bromo-1-ethyl-3-(methylsulfonylmethyl)indole (CID 117182373) is 7-bromo-1-ethyl-3-(methylsulfonylmethyl)indole.
What is the SMILES notation for 7-bromo-1-ethyl-3-(methylsulfonylmethyl)indole?
The canonical SMILES for 7-bromo-1-ethyl-3-(methylsulfonylmethyl)indole is CCn1cc(CS(C)(=O)=O)c2cccc(Br)c21.
What is the InChIKey of 7-bromo-1-ethyl-3-(methylsulfonylmethyl)indole?
The InChIKey is HKEVSCHLMGLTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2S/c1-3-14-7-9(8-17(2,15)16)10-5-4-6-11(13)12(10)14/h4-7H,3,8H2,1-2H3.
What are the key properties of 7-bromo-1-ethyl-3-(methylsulfonylmethyl)indole?
7-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 7-bromo-1-ethyl-3-(methylsulfonylmethyl)indole is sourced from PubChem (CID 117182373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).