5-bromo-3-[(2-fluoro-3-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine

C15H12BrFN2O — CID 58086021

IUPAC5-bromo-3-[(2-fluoro-3-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cccc(Cc2c[nH]c3ncc(Br)cc23)c1F
InChIInChI=1S/C15H12BrFN2O/c1-20-13-4-2-3-9(14(13)17)5-10-7-18-15-12(10)6-11(16)8-19-15/h2-4,6-8H,5H2,1H3,(H,18,19)
InChIKeyCMWTVSDOXXBKMP-UHFFFAOYSA-N
MW335.18 g/mol
LogP4.06
Rot. Bonds3

About 5-bromo-3-[(2-fluoro-3-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine

5-bromo-3-[(2-fluoro-3-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 58086021) has the molecular formula C15H12BrFN2O and a molecular weight of 335.18 g/mol. Its IUPAC name is 5-bromo-3-[(2-fluoro-3-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-bromo-3-[(2-fluoro-3-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID58086021
Molecular FormulaC15H12BrFN2O
Molecular Weight335.18 g/mol
Exact Mass334.01
IUPAC Name5-bromo-3-[(2-fluoro-3-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cccc(Cc2c[nH]c3ncc(Br)cc23)c1F
InChIInChI=1S/C15H12BrFN2O/c1-20-13-4-2-3-9(14(13)17)5-10-7-18-15-12(10)6-11(16)8-19-15/h2-4,6-8H,5H2,1H3,(H,18,19)
InChIKeyCMWTVSDOXXBKMP-UHFFFAOYSA-N
XLogP4.06
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.18
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(2-fluoro-3-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-bromo-3-[(2-fluoro-3-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine (CID 58086021) is 5-bromo-3-[(2-fluoro-3-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-bromo-3-[(2-fluoro-3-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-bromo-3-[(2-fluoro-3-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine is COc1cccc(Cc2c[nH]c3ncc(Br)cc23)c1F.
What is the InChIKey of 5-bromo-3-[(2-fluoro-3-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is CMWTVSDOXXBKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2O/c1-20-13-4-2-3-9(14(13)17)5-10-7-18-15-12(10)6-11(16)8-19-15/h2-4,6-8H,5H2,1H3,(H,18,19).
What are the key properties of 5-bromo-3-[(2-fluoro-3-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine?
5-bromo-3-[(2-fluoro-3-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 335.18 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(2-fluoro-3-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 58086021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).