1-oxido-2-(4-phenoxyphenyl)indol-1-ium-3-one

C20H13NO3 — CID 25231229

IUPAC1-oxido-2-(4-phenoxyphenyl)indol-1-ium-3-one
SMILESO=C1C(c2ccc(Oc3ccccc3)cc2)=[N+]([O-])c2ccccc21
InChIInChI=1S/C20H13NO3/c22-20-17-8-4-5-9-18(17)21(23)19(20)14-10-12-16(13-11-14)24-15-6-2-1-3-7-15/h1-13H
InChIKeyPLKZRNKMZGYLER-UHFFFAOYSA-N
MW315.33 g/mol
LogP4.31
Rot. Bonds3

About 1-oxido-2-(4-phenoxyphenyl)indol-1-ium-3-one

1-oxido-2-(4-phenoxyphenyl)indol-1-ium-3-one (PubChem CID 25231229) has the molecular formula C20H13NO3 and a molecular weight of 315.33 g/mol. Its IUPAC name is 1-oxido-2-(4-phenoxyphenyl)indol-1-ium-3-one.

Molecular Properties

Compound Name1-oxido-2-(4-phenoxyphenyl)indol-1-ium-3-one
PubChem CID25231229
Molecular FormulaC20H13NO3
Molecular Weight315.33 g/mol
Exact Mass315.09
IUPAC Name1-oxido-2-(4-phenoxyphenyl)indol-1-ium-3-one
SMILESO=C1C(c2ccc(Oc3ccccc3)cc2)=[N+]([O-])c2ccccc21
InChIInChI=1S/C20H13NO3/c22-20-17-8-4-5-9-18(17)21(23)19(20)14-10-12-16(13-11-14)24-15-6-2-1-3-7-15/h1-13H
InChIKeyPLKZRNKMZGYLER-UHFFFAOYSA-N
XLogP4.31
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-oxido-2-(4-phenoxyphenyl)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

Frequently Asked Questions

What is the IUPAC name of 1-oxido-2-(4-phenoxyphenyl)indol-1-ium-3-one?
The IUPAC name of 1-oxido-2-(4-phenoxyphenyl)indol-1-ium-3-one (CID 25231229) is 1-oxido-2-(4-phenoxyphenyl)indol-1-ium-3-one.
What is the SMILES notation for 1-oxido-2-(4-phenoxyphenyl)indol-1-ium-3-one?
The canonical SMILES for 1-oxido-2-(4-phenoxyphenyl)indol-1-ium-3-one is O=C1C(c2ccc(Oc3ccccc3)cc2)=[N+]([O-])c2ccccc21.
What is the InChIKey of 1-oxido-2-(4-phenoxyphenyl)indol-1-ium-3-one?
The InChIKey is PLKZRNKMZGYLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO3/c22-20-17-8-4-5-9-18(17)21(23)19(20)14-10-12-16(13-11-14)24-15-6-2-1-3-7-15/h1-13H.
What are the key properties of 1-oxido-2-(4-phenoxyphenyl)indol-1-ium-3-one?
1-oxido-2-(4-phenoxyphenyl)indol-1-ium-3-one has a molecular weight of 315.33 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-2-(4-phenoxyphenyl)indol-1-ium-3-one is sourced from PubChem (CID 25231229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).