3-bromo-4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridine

C8H6BrFN2O — CID 166595407

IUPAC3-bromo-4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cnc2[nH]cc(Br)c2c1F
InChIInChI=1S/C8H6BrFN2O/c1-13-5-3-12-8-6(7(5)10)4(9)2-11-8/h2-3H,1H3,(H,11,12)
InChIKeyMSCGMEDTWSRBLD-UHFFFAOYSA-N
MW245.05 g/mol
LogP2.47
Rot. Bonds1

About 3-bromo-4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridine

3-bromo-4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridine (PubChem CID 166595407) has the molecular formula C8H6BrFN2O and a molecular weight of 245.05 g/mol. Its IUPAC name is 3-bromo-4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-bromo-4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridine
PubChem CID166595407
Molecular FormulaC8H6BrFN2O
Molecular Weight245.05 g/mol
Exact Mass243.96
IUPAC Name3-bromo-4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cnc2[nH]cc(Br)c2c1F
InChIInChI=1S/C8H6BrFN2O/c1-13-5-3-12-8-6(7(5)10)4(9)2-11-8/h2-3H,1H3,(H,11,12)
InChIKeyMSCGMEDTWSRBLD-UHFFFAOYSA-N
XLogP2.47
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.05
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-bromo-4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridine (CID 166595407) is 3-bromo-4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-bromo-4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-bromo-4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridine is COc1cnc2[nH]cc(Br)c2c1F.
What is the InChIKey of 3-bromo-4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is MSCGMEDTWSRBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrFN2O/c1-13-5-3-12-8-6(7(5)10)4(9)2-11-8/h2-3H,1H3,(H,11,12).
What are the key properties of 3-bromo-4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridine?
3-bromo-4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 245.05 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 166595407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).