2-(1-benzyl-5-fluoro-2-oxo-3H-indol-3-yl)-2-cyanoacetic acid

C18H13FN2O3 — CID 10947291

IUPAC2-(1-benzyl-5-fluoro-2-oxo-3H-indol-3-yl)-2-cyanoacetic acid
SMILESN#CC(C(=O)O)C1C(=O)N(Cc2ccccc2)c2ccc(F)cc21
InChIInChI=1S/C18H13FN2O3/c19-12-6-7-15-13(8-12)16(14(9-20)18(23)24)17(22)21(15)10-11-4-2-1-3-5-11/h1-8,14,16H,10H2,(H,23,24)
InChIKeyIYBAAOLGIVUSAR-UHFFFAOYSA-N
MW324.31 g/mol
LogP2.68
Rot. Bonds4

About 2-(1-benzyl-5-fluoro-2-oxo-3H-indol-3-yl)-2-cyanoacetic acid

2-(1-benzyl-5-fluoro-2-oxo-3H-indol-3-yl)-2-cyanoacetic acid (PubChem CID 10947291) has the molecular formula C18H13FN2O3 and a molecular weight of 324.31 g/mol. Its IUPAC name is 2-(1-benzyl-5-fluoro-2-oxo-3H-indol-3-yl)-2-cyanoacetic acid.

Molecular Properties

Compound Name2-(1-benzyl-5-fluoro-2-oxo-3H-indol-3-yl)-2-cyanoacetic acid
PubChem CID10947291
Molecular FormulaC18H13FN2O3
Molecular Weight324.31 g/mol
Exact Mass324.09
IUPAC Name2-(1-benzyl-5-fluoro-2-oxo-3H-indol-3-yl)-2-cyanoacetic acid
SMILESN#CC(C(=O)O)C1C(=O)N(Cc2ccccc2)c2ccc(F)cc21
InChIInChI=1S/C18H13FN2O3/c19-12-6-7-15-13(8-12)16(14(9-20)18(23)24)17(22)21(15)10-11-4-2-1-3-5-11/h1-8,14,16H,10H2,(H,23,24)
InChIKeyIYBAAOLGIVUSAR-UHFFFAOYSA-N
XLogP2.68
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-5-fluoro-2-oxo-3H-indol-3-yl)-2-cyanoacetic acid?
The IUPAC name of 2-(1-benzyl-5-fluoro-2-oxo-3H-indol-3-yl)-2-cyanoacetic acid (CID 10947291) is 2-(1-benzyl-5-fluoro-2-oxo-3H-indol-3-yl)-2-cyanoacetic acid.
What is the SMILES notation for 2-(1-benzyl-5-fluoro-2-oxo-3H-indol-3-yl)-2-cyanoacetic acid?
The canonical SMILES for 2-(1-benzyl-5-fluoro-2-oxo-3H-indol-3-yl)-2-cyanoacetic acid is N#CC(C(=O)O)C1C(=O)N(Cc2ccccc2)c2ccc(F)cc21.
What is the InChIKey of 2-(1-benzyl-5-fluoro-2-oxo-3H-indol-3-yl)-2-cyanoacetic acid?
The InChIKey is IYBAAOLGIVUSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O3/c19-12-6-7-15-13(8-12)16(14(9-20)18(23)24)17(22)21(15)10-11-4-2-1-3-5-11/h1-8,14,16H,10H2,(H,23,24).
What are the key properties of 2-(1-benzyl-5-fluoro-2-oxo-3H-indol-3-yl)-2-cyanoacetic acid?
2-(1-benzyl-5-fluoro-2-oxo-3H-indol-3-yl)-2-cyanoacetic acid has a molecular weight of 324.31 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-5-fluoro-2-oxo-3H-indol-3-yl)-2-cyanoacetic acid is sourced from PubChem (CID 10947291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).