1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trichloroethanone

C9H4BrCl3N2O — CID 67814401

IUPAC1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trichloroethanone
SMILESO=C(c1c[nH]c2ncc(Br)cc12)C(Cl)(Cl)Cl
InChIInChI=1S/C9H4BrCl3N2O/c10-4-1-5-6(7(16)9(11,12)13)3-15-8(5)14-2-4/h1-3H,(H,14,15)
InChIKeyMOSBNBIYNUINNV-UHFFFAOYSA-N
MW342.41 g/mol
LogP3.88
Rot. Bonds1

About 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trichloroethanone

1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trichloroethanone (PubChem CID 67814401) has the molecular formula C9H4BrCl3N2O and a molecular weight of 342.41 g/mol. Its IUPAC name is 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trichloroethanone.

Molecular Properties

Compound Name1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trichloroethanone
PubChem CID67814401
Molecular FormulaC9H4BrCl3N2O
Molecular Weight342.41 g/mol
Exact Mass339.86
IUPAC Name1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trichloroethanone
SMILESO=C(c1c[nH]c2ncc(Br)cc12)C(Cl)(Cl)Cl
InChIInChI=1S/C9H4BrCl3N2O/c10-4-1-5-6(7(16)9(11,12)13)3-15-8(5)14-2-4/h1-3H,(H,14,15)
InChIKeyMOSBNBIYNUINNV-UHFFFAOYSA-N
XLogP3.88
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trichloroethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trichloroethanone?
The IUPAC name of 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trichloroethanone (CID 67814401) is 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trichloroethanone.
What is the SMILES notation for 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trichloroethanone?
The canonical SMILES for 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trichloroethanone is O=C(c1c[nH]c2ncc(Br)cc12)C(Cl)(Cl)Cl.
What is the InChIKey of 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trichloroethanone?
The InChIKey is MOSBNBIYNUINNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrCl3N2O/c10-4-1-5-6(7(16)9(11,12)13)3-15-8(5)14-2-4/h1-3H,(H,14,15).
What are the key properties of 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trichloroethanone?
1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trichloroethanone has a molecular weight of 342.41 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trichloroethanone is sourced from PubChem (CID 67814401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).