1-[3-fluoro-5-(1-methylpyrrolo[3,2-b]pyridin-6-yl)phenyl]ethanone

C16H13FN2O — CID 90789568

IUPAC1-[3-fluoro-5-(1-methylpyrrolo[3,2-b]pyridin-6-yl)phenyl]ethanone
SMILESCC(=O)c1cc(F)cc(-c2cnc3ccn(C)c3c2)c1
InChIInChI=1S/C16H13FN2O/c1-10(20)11-5-12(7-14(17)6-11)13-8-16-15(18-9-13)3-4-19(16)2/h3-9H,1-2H3
InChIKeySHLDZPMLWHVFSM-UHFFFAOYSA-N
MW268.29 g/mol
LogP3.58
Rot. Bonds2

About 1-[3-fluoro-5-(1-methylpyrrolo[3,2-b]pyridin-6-yl)phenyl]ethanone

1-[3-fluoro-5-(1-methylpyrrolo[3,2-b]pyridin-6-yl)phenyl]ethanone (PubChem CID 90789568) has the molecular formula C16H13FN2O and a molecular weight of 268.29 g/mol. Its IUPAC name is 1-[3-fluoro-5-(1-methylpyrrolo[3,2-b]pyridin-6-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-fluoro-5-(1-methylpyrrolo[3,2-b]pyridin-6-yl)phenyl]ethanone
PubChem CID90789568
Molecular FormulaC16H13FN2O
Molecular Weight268.29 g/mol
Exact Mass268.10
IUPAC Name1-[3-fluoro-5-(1-methylpyrrolo[3,2-b]pyridin-6-yl)phenyl]ethanone
SMILESCC(=O)c1cc(F)cc(-c2cnc3ccn(C)c3c2)c1
InChIInChI=1S/C16H13FN2O/c1-10(20)11-5-12(7-14(17)6-11)13-8-16-15(18-9-13)3-4-19(16)2/h3-9H,1-2H3
InChIKeySHLDZPMLWHVFSM-UHFFFAOYSA-N
XLogP3.58
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-(1-methylpyrrolo[3,2-b]pyridin-6-yl)phenyl]ethanone?
The IUPAC name of 1-[3-fluoro-5-(1-methylpyrrolo[3,2-b]pyridin-6-yl)phenyl]ethanone (CID 90789568) is 1-[3-fluoro-5-(1-methylpyrrolo[3,2-b]pyridin-6-yl)phenyl]ethanone.
What is the SMILES notation for 1-[3-fluoro-5-(1-methylpyrrolo[3,2-b]pyridin-6-yl)phenyl]ethanone?
The canonical SMILES for 1-[3-fluoro-5-(1-methylpyrrolo[3,2-b]pyridin-6-yl)phenyl]ethanone is CC(=O)c1cc(F)cc(-c2cnc3ccn(C)c3c2)c1.
What is the InChIKey of 1-[3-fluoro-5-(1-methylpyrrolo[3,2-b]pyridin-6-yl)phenyl]ethanone?
The InChIKey is SHLDZPMLWHVFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O/c1-10(20)11-5-12(7-14(17)6-11)13-8-16-15(18-9-13)3-4-19(16)2/h3-9H,1-2H3.
What are the key properties of 1-[3-fluoro-5-(1-methylpyrrolo[3,2-b]pyridin-6-yl)phenyl]ethanone?
1-[3-fluoro-5-(1-methylpyrrolo[3,2-b]pyridin-6-yl)phenyl]ethanone has a molecular weight of 268.29 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-5-(1-methylpyrrolo[3,2-b]pyridin-6-yl)phenyl]ethanone is sourced from PubChem (CID 90789568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).