2-(6-bromo-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl)ethynyl-trimethyl-λ4-sulfane

C15H19BrN2S — CID 134251245

IUPAC2-(6-bromo-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl)ethynyl-trimethyl-λ4-sulfane
SMILESCC(C)n1cc(C#CS(C)(C)C)c2cnc(Br)cc21
InChIInChI=1S/C15H19BrN2S/c1-11(2)18-10-12(6-7-19(3,4)5)13-9-17-15(16)8-14(13)18/h8-11H,1-5H3
InChIKeyAHSDUCYTFBTREM-UHFFFAOYSA-N
MW339.30 g/mol
LogP4.38
Rot. Bonds1

About 2-(6-bromo-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl)ethynyl-trimethyl-λ4-sulfane

2-(6-bromo-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl)ethynyl-trimethyl-λ4-sulfane (PubChem CID 134251245) has the molecular formula C15H19BrN2S and a molecular weight of 339.30 g/mol. Its IUPAC name is 2-(6-bromo-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl)ethynyl-trimethyl-λ4-sulfane.

Molecular Properties

Compound Name2-(6-bromo-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl)ethynyl-trimethyl-λ4-sulfane
PubChem CID134251245
Molecular FormulaC15H19BrN2S
Molecular Weight339.30 g/mol
Exact Mass338.05
IUPAC Name2-(6-bromo-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl)ethynyl-trimethyl-λ4-sulfane
SMILESCC(C)n1cc(C#CS(C)(C)C)c2cnc(Br)cc21
InChIInChI=1S/C15H19BrN2S/c1-11(2)18-10-12(6-7-19(3,4)5)13-9-17-15(16)8-14(13)18/h8-11H,1-5H3
InChIKeyAHSDUCYTFBTREM-UHFFFAOYSA-N
XLogP4.38
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl)ethynyl-trimethyl-λ4-sulfane?
The IUPAC name of 2-(6-bromo-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl)ethynyl-trimethyl-λ4-sulfane (CID 134251245) is 2-(6-bromo-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl)ethynyl-trimethyl-λ4-sulfane.
What is the SMILES notation for 2-(6-bromo-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl)ethynyl-trimethyl-λ4-sulfane?
The canonical SMILES for 2-(6-bromo-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl)ethynyl-trimethyl-λ4-sulfane is CC(C)n1cc(C#CS(C)(C)C)c2cnc(Br)cc21.
What is the InChIKey of 2-(6-bromo-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl)ethynyl-trimethyl-λ4-sulfane?
The InChIKey is AHSDUCYTFBTREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2S/c1-11(2)18-10-12(6-7-19(3,4)5)13-9-17-15(16)8-14(13)18/h8-11H,1-5H3.
What are the key properties of 2-(6-bromo-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl)ethynyl-trimethyl-λ4-sulfane?
2-(6-bromo-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl)ethynyl-trimethyl-λ4-sulfane has a molecular weight of 339.30 g/mol, XLogP of 4.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl)ethynyl-trimethyl-λ4-sulfane is sourced from PubChem (CID 134251245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).