4-bromo-1-(2-methylsulfinylpyrimidin-4-yl)indole

C13H10BrN3OS — CID 67434315

IUPAC4-bromo-1-(2-methylsulfinylpyrimidin-4-yl)indole
SMILESCS(=O)c1nccc(-n2ccc3c(Br)cccc32)n1
InChIInChI=1S/C13H10BrN3OS/c1-19(18)13-15-7-5-12(16-13)17-8-6-9-10(14)3-2-4-11(9)17/h2-8H,1H3
InChIKeyVEWWGFRQCHUHKO-UHFFFAOYSA-N
MW336.21 g/mol
LogP2.92
Rot. Bonds2

About 4-bromo-1-(2-methylsulfinylpyrimidin-4-yl)indole

4-bromo-1-(2-methylsulfinylpyrimidin-4-yl)indole (PubChem CID 67434315) has the molecular formula C13H10BrN3OS and a molecular weight of 336.21 g/mol. Its IUPAC name is 4-bromo-1-(2-methylsulfinylpyrimidin-4-yl)indole.

Molecular Properties

Compound Name4-bromo-1-(2-methylsulfinylpyrimidin-4-yl)indole
PubChem CID67434315
Molecular FormulaC13H10BrN3OS
Molecular Weight336.21 g/mol
Exact Mass334.97
IUPAC Name4-bromo-1-(2-methylsulfinylpyrimidin-4-yl)indole
SMILESCS(=O)c1nccc(-n2ccc3c(Br)cccc32)n1
InChIInChI=1S/C13H10BrN3OS/c1-19(18)13-15-7-5-12(16-13)17-8-6-9-10(14)3-2-4-11(9)17/h2-8H,1H3
InChIKeyVEWWGFRQCHUHKO-UHFFFAOYSA-N
XLogP2.92
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2-methylsulfinylpyrimidin-4-yl)indole?
The IUPAC name of 4-bromo-1-(2-methylsulfinylpyrimidin-4-yl)indole (CID 67434315) is 4-bromo-1-(2-methylsulfinylpyrimidin-4-yl)indole.
What is the SMILES notation for 4-bromo-1-(2-methylsulfinylpyrimidin-4-yl)indole?
The canonical SMILES for 4-bromo-1-(2-methylsulfinylpyrimidin-4-yl)indole is CS(=O)c1nccc(-n2ccc3c(Br)cccc32)n1.
What is the InChIKey of 4-bromo-1-(2-methylsulfinylpyrimidin-4-yl)indole?
The InChIKey is VEWWGFRQCHUHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3OS/c1-19(18)13-15-7-5-12(16-13)17-8-6-9-10(14)3-2-4-11(9)17/h2-8H,1H3.
What are the key properties of 4-bromo-1-(2-methylsulfinylpyrimidin-4-yl)indole?
4-bromo-1-(2-methylsulfinylpyrimidin-4-yl)indole has a molecular weight of 336.21 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2-methylsulfinylpyrimidin-4-yl)indole is sourced from PubChem (CID 67434315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).