5-[3-fluoro-4-(2-methylprop-2-enyl)phenyl]-2-methyl-1H-pyrrolo[2,3-b]pyridine

C18H17FN2 — CID 166876984

IUPAC5-[3-fluoro-4-(2-methylprop-2-enyl)phenyl]-2-methyl-1H-pyrrolo[2,3-b]pyridine
SMILESC=C(C)Cc1ccc(-c2cnc3[nH]c(C)cc3c2)cc1F
InChIInChI=1S/C18H17FN2/c1-11(2)6-14-5-4-13(9-17(14)19)16-8-15-7-12(3)21-18(15)20-10-16/h4-5,7-10H,1,6H2,2-3H3,(H,20,21)
InChIKeyJAUVTXTWKJPZHQ-UHFFFAOYSA-N
MW280.35 g/mol
LogP4.80
Rot. Bonds3

About 5-[3-fluoro-4-(2-methylprop-2-enyl)phenyl]-2-methyl-1H-pyrrolo[2,3-b]pyridine

5-[3-fluoro-4-(2-methylprop-2-enyl)phenyl]-2-methyl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 166876984) has the molecular formula C18H17FN2 and a molecular weight of 280.35 g/mol. Its IUPAC name is 5-[3-fluoro-4-(2-methylprop-2-enyl)phenyl]-2-methyl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-[3-fluoro-4-(2-methylprop-2-enyl)phenyl]-2-methyl-1H-pyrrolo[2,3-b]pyridine
PubChem CID166876984
Molecular FormulaC18H17FN2
Molecular Weight280.35 g/mol
Exact Mass280.14
IUPAC Name5-[3-fluoro-4-(2-methylprop-2-enyl)phenyl]-2-methyl-1H-pyrrolo[2,3-b]pyridine
SMILESC=C(C)Cc1ccc(-c2cnc3[nH]c(C)cc3c2)cc1F
InChIInChI=1S/C18H17FN2/c1-11(2)6-14-5-4-13(9-17(14)19)16-8-15-7-12(3)21-18(15)20-10-16/h4-5,7-10H,1,6H2,2-3H3,(H,20,21)
InChIKeyJAUVTXTWKJPZHQ-UHFFFAOYSA-N
XLogP4.80
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-(2-methylprop-2-enyl)phenyl]-2-methyl-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-[3-fluoro-4-(2-methylprop-2-enyl)phenyl]-2-methyl-1H-pyrrolo[2,3-b]pyridine (CID 166876984) is 5-[3-fluoro-4-(2-methylprop-2-enyl)phenyl]-2-methyl-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-[3-fluoro-4-(2-methylprop-2-enyl)phenyl]-2-methyl-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-[3-fluoro-4-(2-methylprop-2-enyl)phenyl]-2-methyl-1H-pyrrolo[2,3-b]pyridine is C=C(C)Cc1ccc(-c2cnc3[nH]c(C)cc3c2)cc1F.
What is the InChIKey of 5-[3-fluoro-4-(2-methylprop-2-enyl)phenyl]-2-methyl-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is JAUVTXTWKJPZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2/c1-11(2)6-14-5-4-13(9-17(14)19)16-8-15-7-12(3)21-18(15)20-10-16/h4-5,7-10H,1,6H2,2-3H3,(H,20,21).
What are the key properties of 5-[3-fluoro-4-(2-methylprop-2-enyl)phenyl]-2-methyl-1H-pyrrolo[2,3-b]pyridine?
5-[3-fluoro-4-(2-methylprop-2-enyl)phenyl]-2-methyl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 280.35 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-(2-methylprop-2-enyl)phenyl]-2-methyl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 166876984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).