4-chloro-1-(2,3-dihydroxypropyl)-7-fluoroindole-2,3-dione

C11H9ClFNO4 — CID 82851176

IUPAC4-chloro-1-(2,3-dihydroxypropyl)-7-fluoroindole-2,3-dione
SMILESO=C1C(=O)N(CC(O)CO)c2c(F)ccc(Cl)c21
InChIInChI=1S/C11H9ClFNO4/c12-6-1-2-7(13)9-8(6)10(17)11(18)14(9)3-5(16)4-15/h1-2,5,15-16H,3-4H2
InChIKeyBSOUMDLWQBNKLX-UHFFFAOYSA-N
MW273.65 g/mol
LogP0.36
Rot. Bonds3

About 4-chloro-1-(2,3-dihydroxypropyl)-7-fluoroindole-2,3-dione

4-chloro-1-(2,3-dihydroxypropyl)-7-fluoroindole-2,3-dione (PubChem CID 82851176) has the molecular formula C11H9ClFNO4 and a molecular weight of 273.65 g/mol. Its IUPAC name is 4-chloro-1-(2,3-dihydroxypropyl)-7-fluoroindole-2,3-dione.

Molecular Properties

Compound Name4-chloro-1-(2,3-dihydroxypropyl)-7-fluoroindole-2,3-dione
PubChem CID82851176
Molecular FormulaC11H9ClFNO4
Molecular Weight273.65 g/mol
Exact Mass273.02
IUPAC Name4-chloro-1-(2,3-dihydroxypropyl)-7-fluoroindole-2,3-dione
SMILESO=C1C(=O)N(CC(O)CO)c2c(F)ccc(Cl)c21
InChIInChI=1S/C11H9ClFNO4/c12-6-1-2-7(13)9-8(6)10(17)11(18)14(9)3-5(16)4-15/h1-2,5,15-16H,3-4H2
InChIKeyBSOUMDLWQBNKLX-UHFFFAOYSA-N
XLogP0.36
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.65
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2,3-dihydroxypropyl)-7-fluoroindole-2,3-dione?
The IUPAC name of 4-chloro-1-(2,3-dihydroxypropyl)-7-fluoroindole-2,3-dione (CID 82851176) is 4-chloro-1-(2,3-dihydroxypropyl)-7-fluoroindole-2,3-dione.
What is the SMILES notation for 4-chloro-1-(2,3-dihydroxypropyl)-7-fluoroindole-2,3-dione?
The canonical SMILES for 4-chloro-1-(2,3-dihydroxypropyl)-7-fluoroindole-2,3-dione is O=C1C(=O)N(CC(O)CO)c2c(F)ccc(Cl)c21.
What is the InChIKey of 4-chloro-1-(2,3-dihydroxypropyl)-7-fluoroindole-2,3-dione?
The InChIKey is BSOUMDLWQBNKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFNO4/c12-6-1-2-7(13)9-8(6)10(17)11(18)14(9)3-5(16)4-15/h1-2,5,15-16H,3-4H2.
What are the key properties of 4-chloro-1-(2,3-dihydroxypropyl)-7-fluoroindole-2,3-dione?
4-chloro-1-(2,3-dihydroxypropyl)-7-fluoroindole-2,3-dione has a molecular weight of 273.65 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2,3-dihydroxypropyl)-7-fluoroindole-2,3-dione is sourced from PubChem (CID 82851176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).