(1-propan-2-ylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate

C11H11F3N2O3S — CID 101403858

IUPAC(1-propan-2-ylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate
SMILESCC(C)n1ccc2ccc(OS(=O)(=O)C(F)(F)F)nc21
InChIInChI=1S/C11H11F3N2O3S/c1-7(2)16-6-5-8-3-4-9(15-10(8)16)19-20(17,18)11(12,13)14/h3-7H,1-2H3
InChIKeyBUOXEMBCWLNVFS-UHFFFAOYSA-N
MW308.28 g/mol
LogP2.85
Rot. Bonds3

About (1-propan-2-ylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate

(1-propan-2-ylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate (PubChem CID 101403858) has the molecular formula C11H11F3N2O3S and a molecular weight of 308.28 g/mol. Its IUPAC name is (1-propan-2-ylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-propan-2-ylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate
PubChem CID101403858
Molecular FormulaC11H11F3N2O3S
Molecular Weight308.28 g/mol
Exact Mass308.04
IUPAC Name(1-propan-2-ylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate
SMILESCC(C)n1ccc2ccc(OS(=O)(=O)C(F)(F)F)nc21
InChIInChI=1S/C11H11F3N2O3S/c1-7(2)16-6-5-8-3-4-9(15-10(8)16)19-20(17,18)11(12,13)14/h3-7H,1-2H3
InChIKeyBUOXEMBCWLNVFS-UHFFFAOYSA-N
XLogP2.85
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-propan-2-ylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate?
The IUPAC name of (1-propan-2-ylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate (CID 101403858) is (1-propan-2-ylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-propan-2-ylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-propan-2-ylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate is CC(C)n1ccc2ccc(OS(=O)(=O)C(F)(F)F)nc21.
What is the InChIKey of (1-propan-2-ylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate?
The InChIKey is BUOXEMBCWLNVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O3S/c1-7(2)16-6-5-8-3-4-9(15-10(8)16)19-20(17,18)11(12,13)14/h3-7H,1-2H3.
What are the key properties of (1-propan-2-ylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate?
(1-propan-2-ylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate has a molecular weight of 308.28 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propan-2-ylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate is sourced from PubChem (CID 101403858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).