2-cyano-2-(5-fluoro-1-methyl-2-oxo-3H-indol-3-yl)acetic acid

C12H9FN2O3 — CID 10933841

IUPAC2-cyano-2-(5-fluoro-1-methyl-2-oxo-3H-indol-3-yl)acetic acid
SMILESCN1C(=O)C(C(C#N)C(=O)O)c2cc(F)ccc21
InChIInChI=1S/C12H9FN2O3/c1-15-9-3-2-6(13)4-7(9)10(11(15)16)8(5-14)12(17)18/h2-4,8,10H,1H3,(H,17,18)
InChIKeyXYTOZIXZZIBHEG-UHFFFAOYSA-N
MW248.21 g/mol
LogP1.11
Rot. Bonds2

About 2-cyano-2-(5-fluoro-1-methyl-2-oxo-3H-indol-3-yl)acetic acid

2-cyano-2-(5-fluoro-1-methyl-2-oxo-3H-indol-3-yl)acetic acid (PubChem CID 10933841) has the molecular formula C12H9FN2O3 and a molecular weight of 248.21 g/mol. Its IUPAC name is 2-cyano-2-(5-fluoro-1-methyl-2-oxo-3H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name2-cyano-2-(5-fluoro-1-methyl-2-oxo-3H-indol-3-yl)acetic acid
PubChem CID10933841
Molecular FormulaC12H9FN2O3
Molecular Weight248.21 g/mol
Exact Mass248.06
IUPAC Name2-cyano-2-(5-fluoro-1-methyl-2-oxo-3H-indol-3-yl)acetic acid
SMILESCN1C(=O)C(C(C#N)C(=O)O)c2cc(F)ccc21
InChIInChI=1S/C12H9FN2O3/c1-15-9-3-2-6(13)4-7(9)10(11(15)16)8(5-14)12(17)18/h2-4,8,10H,1H3,(H,17,18)
InChIKeyXYTOZIXZZIBHEG-UHFFFAOYSA-N
XLogP1.11
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-(5-fluoro-1-methyl-2-oxo-3H-indol-3-yl)acetic acid?
The IUPAC name of 2-cyano-2-(5-fluoro-1-methyl-2-oxo-3H-indol-3-yl)acetic acid (CID 10933841) is 2-cyano-2-(5-fluoro-1-methyl-2-oxo-3H-indol-3-yl)acetic acid.
What is the SMILES notation for 2-cyano-2-(5-fluoro-1-methyl-2-oxo-3H-indol-3-yl)acetic acid?
The canonical SMILES for 2-cyano-2-(5-fluoro-1-methyl-2-oxo-3H-indol-3-yl)acetic acid is CN1C(=O)C(C(C#N)C(=O)O)c2cc(F)ccc21.
What is the InChIKey of 2-cyano-2-(5-fluoro-1-methyl-2-oxo-3H-indol-3-yl)acetic acid?
The InChIKey is XYTOZIXZZIBHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O3/c1-15-9-3-2-6(13)4-7(9)10(11(15)16)8(5-14)12(17)18/h2-4,8,10H,1H3,(H,17,18).
What are the key properties of 2-cyano-2-(5-fluoro-1-methyl-2-oxo-3H-indol-3-yl)acetic acid?
2-cyano-2-(5-fluoro-1-methyl-2-oxo-3H-indol-3-yl)acetic acid has a molecular weight of 248.21 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-(5-fluoro-1-methyl-2-oxo-3H-indol-3-yl)acetic acid is sourced from PubChem (CID 10933841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).