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

C14H13FN2O3 — CID 10978722

IUPAC2-cyano-2-(5-fluoro-2-oxo-1-propyl-3H-indol-3-yl)acetic acid
SMILESCCCN1C(=O)C(C(C#N)C(=O)O)c2cc(F)ccc21
InChIInChI=1S/C14H13FN2O3/c1-2-5-17-11-4-3-8(15)6-9(11)12(13(17)18)10(7-16)14(19)20/h3-4,6,10,12H,2,5H2,1H3,(H,19,20)
InChIKeyFUJWUAMYRYTGGQ-UHFFFAOYSA-N
MW276.27 g/mol
LogP1.89
Rot. Bonds4

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

2-cyano-2-(5-fluoro-2-oxo-1-propyl-3H-indol-3-yl)acetic acid (PubChem CID 10978722) has the molecular formula C14H13FN2O3 and a molecular weight of 276.27 g/mol. Its IUPAC name is 2-cyano-2-(5-fluoro-2-oxo-1-propyl-3H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name2-cyano-2-(5-fluoro-2-oxo-1-propyl-3H-indol-3-yl)acetic acid
PubChem CID10978722
Molecular FormulaC14H13FN2O3
Molecular Weight276.27 g/mol
Exact Mass276.09
IUPAC Name2-cyano-2-(5-fluoro-2-oxo-1-propyl-3H-indol-3-yl)acetic acid
SMILESCCCN1C(=O)C(C(C#N)C(=O)O)c2cc(F)ccc21
InChIInChI=1S/C14H13FN2O3/c1-2-5-17-11-4-3-8(15)6-9(11)12(13(17)18)10(7-16)14(19)20/h3-4,6,10,12H,2,5H2,1H3,(H,19,20)
InChIKeyFUJWUAMYRYTGGQ-UHFFFAOYSA-N
XLogP1.89
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 51.89
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-2-oxo-1-propyl-3H-indol-3-yl)acetic acid?
The IUPAC name of 2-cyano-2-(5-fluoro-2-oxo-1-propyl-3H-indol-3-yl)acetic acid (CID 10978722) is 2-cyano-2-(5-fluoro-2-oxo-1-propyl-3H-indol-3-yl)acetic acid.
What is the SMILES notation for 2-cyano-2-(5-fluoro-2-oxo-1-propyl-3H-indol-3-yl)acetic acid?
The canonical SMILES for 2-cyano-2-(5-fluoro-2-oxo-1-propyl-3H-indol-3-yl)acetic acid is CCCN1C(=O)C(C(C#N)C(=O)O)c2cc(F)ccc21.
What is the InChIKey of 2-cyano-2-(5-fluoro-2-oxo-1-propyl-3H-indol-3-yl)acetic acid?
The InChIKey is FUJWUAMYRYTGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3/c1-2-5-17-11-4-3-8(15)6-9(11)12(13(17)18)10(7-16)14(19)20/h3-4,6,10,12H,2,5H2,1H3,(H,19,20).
What are the key properties of 2-cyano-2-(5-fluoro-2-oxo-1-propyl-3H-indol-3-yl)acetic acid?
2-cyano-2-(5-fluoro-2-oxo-1-propyl-3H-indol-3-yl)acetic acid has a molecular weight of 276.27 g/mol, XLogP of 1.89, 4 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-2-oxo-1-propyl-3H-indol-3-yl)acetic acid is sourced from PubChem (CID 10978722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).