2-(4-chlorophenyl)-1-oxido-6-(trifluoromethyl)indol-1-ium-3-one

C15H7ClF3NO2 — CID 25230237

IUPAC2-(4-chlorophenyl)-1-oxido-6-(trifluoromethyl)indol-1-ium-3-one
SMILESO=C1C(c2ccc(Cl)cc2)=[N+]([O-])c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C15H7ClF3NO2/c16-10-4-1-8(2-5-10)13-14(21)11-6-3-9(15(17,18)19)7-12(11)20(13)22/h1-7H
InChIKeyLCDSAPVNQLLFRK-UHFFFAOYSA-N
MW325.67 g/mol
LogP4.19
Rot. Bonds1

About 2-(4-chlorophenyl)-1-oxido-6-(trifluoromethyl)indol-1-ium-3-one

2-(4-chlorophenyl)-1-oxido-6-(trifluoromethyl)indol-1-ium-3-one (PubChem CID 25230237) has the molecular formula C15H7ClF3NO2 and a molecular weight of 325.67 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-oxido-6-(trifluoromethyl)indol-1-ium-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-oxido-6-(trifluoromethyl)indol-1-ium-3-one
PubChem CID25230237
Molecular FormulaC15H7ClF3NO2
Molecular Weight325.67 g/mol
Exact Mass325.01
IUPAC Name2-(4-chlorophenyl)-1-oxido-6-(trifluoromethyl)indol-1-ium-3-one
SMILESO=C1C(c2ccc(Cl)cc2)=[N+]([O-])c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C15H7ClF3NO2/c16-10-4-1-8(2-5-10)13-14(21)11-6-3-9(15(17,18)19)7-12(11)20(13)22/h1-7H
InChIKeyLCDSAPVNQLLFRK-UHFFFAOYSA-N
XLogP4.19
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.67
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-chlorophenyl)-1-oxido-6-(trifluoromethyl)indol-1-ium-3-one with MolForge

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

Launch Full Analysis

Related Compounds

3H-Indol-3-one, 2-(4-chlorophenyl)-, 1-oxide
CID 362363
2-(3,4-Dichlorophenyl)-3-oxo-3H-indole 1-Oxide
CID 25230234
2-(4-Chlorophenyl)indol-3-one
CID 15261100
2-(4-Fluorophenyl)-3-oxo-3H-indole 1-Oxide
CID 44820411
6-Amino-2-(4-chlorophenyl)-1-oxidoindol-1-ium-3-one
CID 86302588
1-Oxido-2-(p-tolyl)indol-1-ium-3-one
CID 362362
2-[4-Chloro-3-(trifluoromethyl)phenyl]-1-oxidoindol-1-ium-3-one
CID 44817751
2-(4-Ethylphenyl)-1-oxidoindol-1-ium-3-one
CID 44817752
3-Oxo-2-[4-(trifluoromethyl)phenyl]-3H-indole 1-Oxide
CID 44817753
5-Chloro-1-oxido-2-phenyl-indol-1-ium-3-one
CID 362361
5-Chloro-2-(o-tolyl)-1-oxido-indol-1-ium-3-one
CID 362364
1-(4-Chlorophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 53931659

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-oxido-6-(trifluoromethyl)indol-1-ium-3-one?
The IUPAC name of 2-(4-chlorophenyl)-1-oxido-6-(trifluoromethyl)indol-1-ium-3-one (CID 25230237) is 2-(4-chlorophenyl)-1-oxido-6-(trifluoromethyl)indol-1-ium-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-1-oxido-6-(trifluoromethyl)indol-1-ium-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-1-oxido-6-(trifluoromethyl)indol-1-ium-3-one is O=C1C(c2ccc(Cl)cc2)=[N+]([O-])c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 2-(4-chlorophenyl)-1-oxido-6-(trifluoromethyl)indol-1-ium-3-one?
The InChIKey is LCDSAPVNQLLFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7ClF3NO2/c16-10-4-1-8(2-5-10)13-14(21)11-6-3-9(15(17,18)19)7-12(11)20(13)22/h1-7H.
What are the key properties of 2-(4-chlorophenyl)-1-oxido-6-(trifluoromethyl)indol-1-ium-3-one?
2-(4-chlorophenyl)-1-oxido-6-(trifluoromethyl)indol-1-ium-3-one has a molecular weight of 325.67 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-oxido-6-(trifluoromethyl)indol-1-ium-3-one is sourced from PubChem (CID 25230237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).