6-bromo-1-(3-methylsulfonylpropyl)indole

C12H14BrNO2S — CID 116621947

IUPAC6-bromo-1-(3-methylsulfonylpropyl)indole
SMILESCS(=O)(=O)CCCn1ccc2ccc(Br)cc21
InChIInChI=1S/C12H14BrNO2S/c1-17(15,16)8-2-6-14-7-5-10-3-4-11(13)9-12(10)14/h3-5,7,9H,2,6,8H2,1H3
InChIKeyDLGHAURBBULFEY-UHFFFAOYSA-N
MW316.22 g/mol
LogP2.84
Rot. Bonds4

About 6-bromo-1-(3-methylsulfonylpropyl)indole

6-bromo-1-(3-methylsulfonylpropyl)indole (PubChem CID 116621947) has the molecular formula C12H14BrNO2S and a molecular weight of 316.22 g/mol. Its IUPAC name is 6-bromo-1-(3-methylsulfonylpropyl)indole.

Molecular Properties

Compound Name6-bromo-1-(3-methylsulfonylpropyl)indole
PubChem CID116621947
Molecular FormulaC12H14BrNO2S
Molecular Weight316.22 g/mol
Exact Mass314.99
IUPAC Name6-bromo-1-(3-methylsulfonylpropyl)indole
SMILESCS(=O)(=O)CCCn1ccc2ccc(Br)cc21
InChIInChI=1S/C12H14BrNO2S/c1-17(15,16)8-2-6-14-7-5-10-3-4-11(13)9-12(10)14/h3-5,7,9H,2,6,8H2,1H3
InChIKeyDLGHAURBBULFEY-UHFFFAOYSA-N
XLogP2.84
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(3-methylsulfonylpropyl)indole?
The IUPAC name of 6-bromo-1-(3-methylsulfonylpropyl)indole (CID 116621947) is 6-bromo-1-(3-methylsulfonylpropyl)indole.
What is the SMILES notation for 6-bromo-1-(3-methylsulfonylpropyl)indole?
The canonical SMILES for 6-bromo-1-(3-methylsulfonylpropyl)indole is CS(=O)(=O)CCCn1ccc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-1-(3-methylsulfonylpropyl)indole?
The InChIKey is DLGHAURBBULFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2S/c1-17(15,16)8-2-6-14-7-5-10-3-4-11(13)9-12(10)14/h3-5,7,9H,2,6,8H2,1H3.
What are the key properties of 6-bromo-1-(3-methylsulfonylpropyl)indole?
6-bromo-1-(3-methylsulfonylpropyl)indole has a molecular weight of 316.22 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(3-methylsulfonylpropyl)indole is sourced from PubChem (CID 116621947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).