4-(bromomethyl)-1-(2-methylsulfanylpyrimidin-4-yl)indole

C14H12BrN3S — CID 69312027

IUPAC4-(bromomethyl)-1-(2-methylsulfanylpyrimidin-4-yl)indole
SMILESCSc1nccc(-n2ccc3c(CBr)cccc32)n1
InChIInChI=1S/C14H12BrN3S/c1-19-14-16-7-5-13(17-14)18-8-6-11-10(9-15)3-2-4-12(11)18/h2-8H,9H2,1H3
InChIKeyXUCQNTHQUABMER-UHFFFAOYSA-N
MW334.24 g/mol
LogP4.04
Rot. Bonds3

About 4-(bromomethyl)-1-(2-methylsulfanylpyrimidin-4-yl)indole

4-(bromomethyl)-1-(2-methylsulfanylpyrimidin-4-yl)indole (PubChem CID 69312027) has the molecular formula C14H12BrN3S and a molecular weight of 334.24 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(2-methylsulfanylpyrimidin-4-yl)indole.

Molecular Properties

Compound Name4-(bromomethyl)-1-(2-methylsulfanylpyrimidin-4-yl)indole
PubChem CID69312027
Molecular FormulaC14H12BrN3S
Molecular Weight334.24 g/mol
Exact Mass332.99
IUPAC Name4-(bromomethyl)-1-(2-methylsulfanylpyrimidin-4-yl)indole
SMILESCSc1nccc(-n2ccc3c(CBr)cccc32)n1
InChIInChI=1S/C14H12BrN3S/c1-19-14-16-7-5-13(17-14)18-8-6-11-10(9-15)3-2-4-12(11)18/h2-8H,9H2,1H3
InChIKeyXUCQNTHQUABMER-UHFFFAOYSA-N
XLogP4.04
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(2-methylsulfanylpyrimidin-4-yl)indole?
The IUPAC name of 4-(bromomethyl)-1-(2-methylsulfanylpyrimidin-4-yl)indole (CID 69312027) is 4-(bromomethyl)-1-(2-methylsulfanylpyrimidin-4-yl)indole.
What is the SMILES notation for 4-(bromomethyl)-1-(2-methylsulfanylpyrimidin-4-yl)indole?
The canonical SMILES for 4-(bromomethyl)-1-(2-methylsulfanylpyrimidin-4-yl)indole is CSc1nccc(-n2ccc3c(CBr)cccc32)n1.
What is the InChIKey of 4-(bromomethyl)-1-(2-methylsulfanylpyrimidin-4-yl)indole?
The InChIKey is XUCQNTHQUABMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3S/c1-19-14-16-7-5-13(17-14)18-8-6-11-10(9-15)3-2-4-12(11)18/h2-8H,9H2,1H3.
What are the key properties of 4-(bromomethyl)-1-(2-methylsulfanylpyrimidin-4-yl)indole?
4-(bromomethyl)-1-(2-methylsulfanylpyrimidin-4-yl)indole has a molecular weight of 334.24 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(2-methylsulfanylpyrimidin-4-yl)indole is sourced from PubChem (CID 69312027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).