(Z)-4-(5-fluoro-2,3-dihydroindol-1-yl)-2-hydroxy-4-oxobut-2-enoic acid

C12H10FNO4 — CID 54727746

IUPAC(Z)-4-(5-fluoro-2,3-dihydroindol-1-yl)-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(O)/C(O)=C/C(=O)N1CCc2cc(F)ccc21
InChIInChI=1S/C12H10FNO4/c13-8-1-2-9-7(5-8)3-4-14(9)11(16)6-10(15)12(17)18/h1-2,5-6,15H,3-4H2,(H,17,18)/b10-6-
InChIKeyOTILPXQYNDZCOP-POHAHGRESA-N
MW251.21 g/mol
LogP1.24
Rot. Bonds2

About (Z)-4-(5-fluoro-2,3-dihydroindol-1-yl)-2-hydroxy-4-oxobut-2-enoic acid

(Z)-4-(5-fluoro-2,3-dihydroindol-1-yl)-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 54727746) has the molecular formula C12H10FNO4 and a molecular weight of 251.21 g/mol. Its IUPAC name is (Z)-4-(5-fluoro-2,3-dihydroindol-1-yl)-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(5-fluoro-2,3-dihydroindol-1-yl)-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID54727746
Molecular FormulaC12H10FNO4
Molecular Weight251.21 g/mol
Exact Mass251.06
IUPAC Name(Z)-4-(5-fluoro-2,3-dihydroindol-1-yl)-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(O)/C(O)=C/C(=O)N1CCc2cc(F)ccc21
InChIInChI=1S/C12H10FNO4/c13-8-1-2-9-7(5-8)3-4-14(9)11(16)6-10(15)12(17)18/h1-2,5-6,15H,3-4H2,(H,17,18)/b10-6-
InChIKeyOTILPXQYNDZCOP-POHAHGRESA-N
XLogP1.24
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(5-fluoro-2,3-dihydroindol-1-yl)-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(5-fluoro-2,3-dihydroindol-1-yl)-2-hydroxy-4-oxobut-2-enoic acid (CID 54727746) is (Z)-4-(5-fluoro-2,3-dihydroindol-1-yl)-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(5-fluoro-2,3-dihydroindol-1-yl)-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(5-fluoro-2,3-dihydroindol-1-yl)-2-hydroxy-4-oxobut-2-enoic acid is O=C(O)/C(O)=C/C(=O)N1CCc2cc(F)ccc21.
What is the InChIKey of (Z)-4-(5-fluoro-2,3-dihydroindol-1-yl)-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is OTILPXQYNDZCOP-POHAHGRESA-N. The full InChI is InChI=1S/C12H10FNO4/c13-8-1-2-9-7(5-8)3-4-14(9)11(16)6-10(15)12(17)18/h1-2,5-6,15H,3-4H2,(H,17,18)/b10-6-.
What are the key properties of (Z)-4-(5-fluoro-2,3-dihydroindol-1-yl)-2-hydroxy-4-oxobut-2-enoic acid?
(Z)-4-(5-fluoro-2,3-dihydroindol-1-yl)-2-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 251.21 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(5-fluoro-2,3-dihydroindol-1-yl)-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 54727746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).