5-bromo-3-iodo-1-(oxan-4-ylmethyl)pyrrolo[2,3-c]pyridine

C13H14BrIN2O — CID 171037213

IUPAC5-bromo-3-iodo-1-(oxan-4-ylmethyl)pyrrolo[2,3-c]pyridine
SMILESBrc1cc2c(I)cn(CC3CCOCC3)c2cn1
InChIInChI=1S/C13H14BrIN2O/c14-13-5-10-11(15)8-17(12(10)6-16-13)7-9-1-3-18-4-2-9/h5-6,8-9H,1-4,7H2
InChIKeyHWTNOKJRTAZAQD-UHFFFAOYSA-N
MW421.08 g/mol
LogP3.83
Rot. Bonds2

About 5-bromo-3-iodo-1-(oxan-4-ylmethyl)pyrrolo[2,3-c]pyridine

5-bromo-3-iodo-1-(oxan-4-ylmethyl)pyrrolo[2,3-c]pyridine (PubChem CID 171037213) has the molecular formula C13H14BrIN2O and a molecular weight of 421.08 g/mol. Its IUPAC name is 5-bromo-3-iodo-1-(oxan-4-ylmethyl)pyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name5-bromo-3-iodo-1-(oxan-4-ylmethyl)pyrrolo[2,3-c]pyridine
PubChem CID171037213
Molecular FormulaC13H14BrIN2O
Molecular Weight421.08 g/mol
Exact Mass419.93
IUPAC Name5-bromo-3-iodo-1-(oxan-4-ylmethyl)pyrrolo[2,3-c]pyridine
SMILESBrc1cc2c(I)cn(CC3CCOCC3)c2cn1
InChIInChI=1S/C13H14BrIN2O/c14-13-5-10-11(15)8-17(12(10)6-16-13)7-9-1-3-18-4-2-9/h5-6,8-9H,1-4,7H2
InChIKeyHWTNOKJRTAZAQD-UHFFFAOYSA-N
XLogP3.83
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.08
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-iodo-1-(oxan-4-ylmethyl)pyrrolo[2,3-c]pyridine?
The IUPAC name of 5-bromo-3-iodo-1-(oxan-4-ylmethyl)pyrrolo[2,3-c]pyridine (CID 171037213) is 5-bromo-3-iodo-1-(oxan-4-ylmethyl)pyrrolo[2,3-c]pyridine.
What is the SMILES notation for 5-bromo-3-iodo-1-(oxan-4-ylmethyl)pyrrolo[2,3-c]pyridine?
The canonical SMILES for 5-bromo-3-iodo-1-(oxan-4-ylmethyl)pyrrolo[2,3-c]pyridine is Brc1cc2c(I)cn(CC3CCOCC3)c2cn1.
What is the InChIKey of 5-bromo-3-iodo-1-(oxan-4-ylmethyl)pyrrolo[2,3-c]pyridine?
The InChIKey is HWTNOKJRTAZAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrIN2O/c14-13-5-10-11(15)8-17(12(10)6-16-13)7-9-1-3-18-4-2-9/h5-6,8-9H,1-4,7H2.
What are the key properties of 5-bromo-3-iodo-1-(oxan-4-ylmethyl)pyrrolo[2,3-c]pyridine?
5-bromo-3-iodo-1-(oxan-4-ylmethyl)pyrrolo[2,3-c]pyridine has a molecular weight of 421.08 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-iodo-1-(oxan-4-ylmethyl)pyrrolo[2,3-c]pyridine is sourced from PubChem (CID 171037213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).