1-(benzenesulfonyl)-5-bromo-2-iodopyrrolo[2,3-b]pyridine

C13H8BrIN2O2S — CID 50987377

IUPAC1-(benzenesulfonyl)-5-bromo-2-iodopyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1c(I)cc2cc(Br)cnc21
InChIInChI=1S/C13H8BrIN2O2S/c14-10-6-9-7-12(15)17(13(9)16-8-10)20(18,19)11-4-2-1-3-5-11/h1-8H
InChIKeyNUUJOBJNGUELLL-UHFFFAOYSA-N
MW463.09 g/mol
LogP3.64
Rot. Bonds2

About 1-(benzenesulfonyl)-5-bromo-2-iodopyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-5-bromo-2-iodopyrrolo[2,3-b]pyridine (PubChem CID 50987377) has the molecular formula C13H8BrIN2O2S and a molecular weight of 463.09 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-bromo-2-iodopyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-bromo-2-iodopyrrolo[2,3-b]pyridine
PubChem CID50987377
Molecular FormulaC13H8BrIN2O2S
Molecular Weight463.09 g/mol
Exact Mass461.85
IUPAC Name1-(benzenesulfonyl)-5-bromo-2-iodopyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1c(I)cc2cc(Br)cnc21
InChIInChI=1S/C13H8BrIN2O2S/c14-10-6-9-7-12(15)17(13(9)16-8-10)20(18,19)11-4-2-1-3-5-11/h1-8H
InChIKeyNUUJOBJNGUELLL-UHFFFAOYSA-N
XLogP3.64
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.09
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-bromo-2-iodopyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-5-bromo-2-iodopyrrolo[2,3-b]pyridine (CID 50987377) is 1-(benzenesulfonyl)-5-bromo-2-iodopyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-bromo-2-iodopyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-5-bromo-2-iodopyrrolo[2,3-b]pyridine is O=S(=O)(c1ccccc1)n1c(I)cc2cc(Br)cnc21.
What is the InChIKey of 1-(benzenesulfonyl)-5-bromo-2-iodopyrrolo[2,3-b]pyridine?
The InChIKey is NUUJOBJNGUELLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrIN2O2S/c14-10-6-9-7-12(15)17(13(9)16-8-10)20(18,19)11-4-2-1-3-5-11/h1-8H.
What are the key properties of 1-(benzenesulfonyl)-5-bromo-2-iodopyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-5-bromo-2-iodopyrrolo[2,3-b]pyridine has a molecular weight of 463.09 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-bromo-2-iodopyrrolo[2,3-b]pyridine is sourced from PubChem (CID 50987377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).