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

C21H15NO4 — CID 25230387

IUPAC5-methoxy-1-oxido-2-(4-phenoxyphenyl)indol-1-ium-3-one
SMILESCOc1ccc2c(c1)C(=O)C(c1ccc(Oc3ccccc3)cc1)=[N+]2[O-]
InChIInChI=1S/C21H15NO4/c1-25-17-11-12-19-18(13-17)21(23)20(22(19)24)14-7-9-16(10-8-14)26-15-5-3-2-4-6-15/h2-13H,1H3
InChIKeyXWNBEJUASQMKQR-UHFFFAOYSA-N
MW345.35 g/mol
LogP4.31
Rot. Bonds4

About 5-methoxy-1-oxido-2-(4-phenoxyphenyl)indol-1-ium-3-one

5-methoxy-1-oxido-2-(4-phenoxyphenyl)indol-1-ium-3-one (PubChem CID 25230387) has the molecular formula C21H15NO4 and a molecular weight of 345.35 g/mol. Its IUPAC name is 5-methoxy-1-oxido-2-(4-phenoxyphenyl)indol-1-ium-3-one.

Molecular Properties

Compound Name5-methoxy-1-oxido-2-(4-phenoxyphenyl)indol-1-ium-3-one
PubChem CID25230387
Molecular FormulaC21H15NO4
Molecular Weight345.35 g/mol
Exact Mass345.10
IUPAC Name5-methoxy-1-oxido-2-(4-phenoxyphenyl)indol-1-ium-3-one
SMILESCOc1ccc2c(c1)C(=O)C(c1ccc(Oc3ccccc3)cc1)=[N+]2[O-]
InChIInChI=1S/C21H15NO4/c1-25-17-11-12-19-18(13-17)21(23)20(22(19)24)14-7-9-16(10-8-14)26-15-5-3-2-4-6-15/h2-13H,1H3
InChIKeyXWNBEJUASQMKQR-UHFFFAOYSA-N
XLogP4.31
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-methoxy-1-oxido-2-(4-phenoxyphenyl)indol-1-ium-3-one?
The IUPAC name of 5-methoxy-1-oxido-2-(4-phenoxyphenyl)indol-1-ium-3-one (CID 25230387) is 5-methoxy-1-oxido-2-(4-phenoxyphenyl)indol-1-ium-3-one.
What is the SMILES notation for 5-methoxy-1-oxido-2-(4-phenoxyphenyl)indol-1-ium-3-one?
The canonical SMILES for 5-methoxy-1-oxido-2-(4-phenoxyphenyl)indol-1-ium-3-one is COc1ccc2c(c1)C(=O)C(c1ccc(Oc3ccccc3)cc1)=[N+]2[O-].
What is the InChIKey of 5-methoxy-1-oxido-2-(4-phenoxyphenyl)indol-1-ium-3-one?
The InChIKey is XWNBEJUASQMKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO4/c1-25-17-11-12-19-18(13-17)21(23)20(22(19)24)14-7-9-16(10-8-14)26-15-5-3-2-4-6-15/h2-13H,1H3.
What are the key properties of 5-methoxy-1-oxido-2-(4-phenoxyphenyl)indol-1-ium-3-one?
5-methoxy-1-oxido-2-(4-phenoxyphenyl)indol-1-ium-3-one has a molecular weight of 345.35 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-oxido-2-(4-phenoxyphenyl)indol-1-ium-3-one is sourced from PubChem (CID 25230387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).