2-(4-fluorophenyl)-1-oxidoindol-1-ium-3-one

C14H8FNO2 — CID 44820411

IUPAC2-(4-fluorophenyl)-1-oxidoindol-1-ium-3-one
SMILESO=C1C(c2ccc(F)cc2)=[N+]([O-])c2ccccc21
InChIInChI=1S/C14H8FNO2/c15-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)16(13)18/h1-8H
InChIKeyIBWQOWGDHNPKGF-UHFFFAOYSA-N
MW241.22 g/mol
LogP2.65
Rot. Bonds1

About 2-(4-fluorophenyl)-1-oxidoindol-1-ium-3-one

2-(4-fluorophenyl)-1-oxidoindol-1-ium-3-one (PubChem CID 44820411) has the molecular formula C14H8FNO2 and a molecular weight of 241.22 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-oxidoindol-1-ium-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-oxidoindol-1-ium-3-one
PubChem CID44820411
Molecular FormulaC14H8FNO2
Molecular Weight241.22 g/mol
Exact Mass241.05
IUPAC Name2-(4-fluorophenyl)-1-oxidoindol-1-ium-3-one
SMILESO=C1C(c2ccc(F)cc2)=[N+]([O-])c2ccccc21
InChIInChI=1S/C14H8FNO2/c15-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)16(13)18/h1-8H
InChIKeyIBWQOWGDHNPKGF-UHFFFAOYSA-N
XLogP2.65
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-oxidoindol-1-ium-3-one?
The IUPAC name of 2-(4-fluorophenyl)-1-oxidoindol-1-ium-3-one (CID 44820411) is 2-(4-fluorophenyl)-1-oxidoindol-1-ium-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-1-oxidoindol-1-ium-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-1-oxidoindol-1-ium-3-one is O=C1C(c2ccc(F)cc2)=[N+]([O-])c2ccccc21.
What is the InChIKey of 2-(4-fluorophenyl)-1-oxidoindol-1-ium-3-one?
The InChIKey is IBWQOWGDHNPKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8FNO2/c15-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)16(13)18/h1-8H.
What are the key properties of 2-(4-fluorophenyl)-1-oxidoindol-1-ium-3-one?
2-(4-fluorophenyl)-1-oxidoindol-1-ium-3-one has a molecular weight of 241.22 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-oxidoindol-1-ium-3-one is sourced from PubChem (CID 44820411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).