propan-2-yl 2-(6-chloro-5-fluoro-2,3-dioxoindol-1-yl)acetate

C13H11ClFNO4 — CID 129218261

IUPACpropan-2-yl 2-(6-chloro-5-fluoro-2,3-dioxoindol-1-yl)acetate
SMILESCC(C)OC(=O)CN1C(=O)C(=O)c2cc(F)c(Cl)cc21
InChIInChI=1S/C13H11ClFNO4/c1-6(2)20-11(17)5-16-10-4-8(14)9(15)3-7(10)12(18)13(16)19/h3-4,6H,5H2,1-2H3
InChIKeyYXNXELWMRKJPLN-UHFFFAOYSA-N
MW299.69 g/mol
LogP1.96
Rot. Bonds3

About propan-2-yl 2-(6-chloro-5-fluoro-2,3-dioxoindol-1-yl)acetate

propan-2-yl 2-(6-chloro-5-fluoro-2,3-dioxoindol-1-yl)acetate (PubChem CID 129218261) has the molecular formula C13H11ClFNO4 and a molecular weight of 299.69 g/mol. Its IUPAC name is propan-2-yl 2-(6-chloro-5-fluoro-2,3-dioxoindol-1-yl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(6-chloro-5-fluoro-2,3-dioxoindol-1-yl)acetate
PubChem CID129218261
Molecular FormulaC13H11ClFNO4
Molecular Weight299.69 g/mol
Exact Mass299.04
IUPAC Namepropan-2-yl 2-(6-chloro-5-fluoro-2,3-dioxoindol-1-yl)acetate
SMILESCC(C)OC(=O)CN1C(=O)C(=O)c2cc(F)c(Cl)cc21
InChIInChI=1S/C13H11ClFNO4/c1-6(2)20-11(17)5-16-10-4-8(14)9(15)3-7(10)12(18)13(16)19/h3-4,6H,5H2,1-2H3
InChIKeyYXNXELWMRKJPLN-UHFFFAOYSA-N
XLogP1.96
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.69
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze propan-2-yl 2-(6-chloro-5-fluoro-2,3-dioxoindol-1-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(6-chloro-5-fluoro-2,3-dioxoindol-1-yl)acetate?
The IUPAC name of propan-2-yl 2-(6-chloro-5-fluoro-2,3-dioxoindol-1-yl)acetate (CID 129218261) is propan-2-yl 2-(6-chloro-5-fluoro-2,3-dioxoindol-1-yl)acetate.
What is the SMILES notation for propan-2-yl 2-(6-chloro-5-fluoro-2,3-dioxoindol-1-yl)acetate?
The canonical SMILES for propan-2-yl 2-(6-chloro-5-fluoro-2,3-dioxoindol-1-yl)acetate is CC(C)OC(=O)CN1C(=O)C(=O)c2cc(F)c(Cl)cc21.
What is the InChIKey of propan-2-yl 2-(6-chloro-5-fluoro-2,3-dioxoindol-1-yl)acetate?
The InChIKey is YXNXELWMRKJPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNO4/c1-6(2)20-11(17)5-16-10-4-8(14)9(15)3-7(10)12(18)13(16)19/h3-4,6H,5H2,1-2H3.
What are the key properties of propan-2-yl 2-(6-chloro-5-fluoro-2,3-dioxoindol-1-yl)acetate?
propan-2-yl 2-(6-chloro-5-fluoro-2,3-dioxoindol-1-yl)acetate has a molecular weight of 299.69 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(6-chloro-5-fluoro-2,3-dioxoindol-1-yl)acetate is sourced from PubChem (CID 129218261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).