5-chloro-1-(2-ethoxyethyl)-6-fluoroindole-2,3-dione

C12H11ClFNO3 — CID 79336569

IUPAC5-chloro-1-(2-ethoxyethyl)-6-fluoroindole-2,3-dione
SMILESCCOCCN1C(=O)C(=O)c2cc(Cl)c(F)cc21
InChIInChI=1S/C12H11ClFNO3/c1-2-18-4-3-15-10-6-9(14)8(13)5-7(10)11(16)12(15)17/h5-6H,2-4H2,1H3
InChIKeyYYOXNHMPLAKHNL-UHFFFAOYSA-N
MW271.68 g/mol
LogP2.04
Rot. Bonds4

About 5-chloro-1-(2-ethoxyethyl)-6-fluoroindole-2,3-dione

5-chloro-1-(2-ethoxyethyl)-6-fluoroindole-2,3-dione (PubChem CID 79336569) has the molecular formula C12H11ClFNO3 and a molecular weight of 271.68 g/mol. Its IUPAC name is 5-chloro-1-(2-ethoxyethyl)-6-fluoroindole-2,3-dione.

Molecular Properties

Compound Name5-chloro-1-(2-ethoxyethyl)-6-fluoroindole-2,3-dione
PubChem CID79336569
Molecular FormulaC12H11ClFNO3
Molecular Weight271.68 g/mol
Exact Mass271.04
IUPAC Name5-chloro-1-(2-ethoxyethyl)-6-fluoroindole-2,3-dione
SMILESCCOCCN1C(=O)C(=O)c2cc(Cl)c(F)cc21
InChIInChI=1S/C12H11ClFNO3/c1-2-18-4-3-15-10-6-9(14)8(13)5-7(10)11(16)12(15)17/h5-6H,2-4H2,1H3
InChIKeyYYOXNHMPLAKHNL-UHFFFAOYSA-N
XLogP2.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.68
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(2-ethoxyethyl)-6-fluoroindole-2,3-dione?
The IUPAC name of 5-chloro-1-(2-ethoxyethyl)-6-fluoroindole-2,3-dione (CID 79336569) is 5-chloro-1-(2-ethoxyethyl)-6-fluoroindole-2,3-dione.
What is the SMILES notation for 5-chloro-1-(2-ethoxyethyl)-6-fluoroindole-2,3-dione?
The canonical SMILES for 5-chloro-1-(2-ethoxyethyl)-6-fluoroindole-2,3-dione is CCOCCN1C(=O)C(=O)c2cc(Cl)c(F)cc21.
What is the InChIKey of 5-chloro-1-(2-ethoxyethyl)-6-fluoroindole-2,3-dione?
The InChIKey is YYOXNHMPLAKHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO3/c1-2-18-4-3-15-10-6-9(14)8(13)5-7(10)11(16)12(15)17/h5-6H,2-4H2,1H3.
What are the key properties of 5-chloro-1-(2-ethoxyethyl)-6-fluoroindole-2,3-dione?
5-chloro-1-(2-ethoxyethyl)-6-fluoroindole-2,3-dione has a molecular weight of 271.68 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(2-ethoxyethyl)-6-fluoroindole-2,3-dione is sourced from PubChem (CID 79336569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).