5-methoxy-1-oxido-2-phenylindol-1-ium-3-one

C15H11NO3 — CID 25230158

IUPAC5-methoxy-1-oxido-2-phenylindol-1-ium-3-one
SMILESCOc1ccc2c(c1)C(=O)C(c1ccccc1)=[N+]2[O-]
InChIInChI=1S/C15H11NO3/c1-19-11-7-8-13-12(9-11)15(17)14(16(13)18)10-5-3-2-4-6-10/h2-9H,1H3
InChIKeyZQVBYFDEGOFPGY-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.52
Rot. Bonds2

About 5-methoxy-1-oxido-2-phenylindol-1-ium-3-one

5-methoxy-1-oxido-2-phenylindol-1-ium-3-one (PubChem CID 25230158) has the molecular formula C15H11NO3 and a molecular weight of 253.26 g/mol. Its IUPAC name is 5-methoxy-1-oxido-2-phenylindol-1-ium-3-one.

Molecular Properties

Compound Name5-methoxy-1-oxido-2-phenylindol-1-ium-3-one
PubChem CID25230158
Molecular FormulaC15H11NO3
Molecular Weight253.26 g/mol
Exact Mass253.07
IUPAC Name5-methoxy-1-oxido-2-phenylindol-1-ium-3-one
SMILESCOc1ccc2c(c1)C(=O)C(c1ccccc1)=[N+]2[O-]
InChIInChI=1S/C15H11NO3/c1-19-11-7-8-13-12(9-11)15(17)14(16(13)18)10-5-3-2-4-6-10/h2-9H,1H3
InChIKeyZQVBYFDEGOFPGY-UHFFFAOYSA-N
XLogP2.52
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-phenylindol-1-ium-3-one?
The IUPAC name of 5-methoxy-1-oxido-2-phenylindol-1-ium-3-one (CID 25230158) is 5-methoxy-1-oxido-2-phenylindol-1-ium-3-one.
What is the SMILES notation for 5-methoxy-1-oxido-2-phenylindol-1-ium-3-one?
The canonical SMILES for 5-methoxy-1-oxido-2-phenylindol-1-ium-3-one is COc1ccc2c(c1)C(=O)C(c1ccccc1)=[N+]2[O-].
What is the InChIKey of 5-methoxy-1-oxido-2-phenylindol-1-ium-3-one?
The InChIKey is ZQVBYFDEGOFPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3/c1-19-11-7-8-13-12(9-11)15(17)14(16(13)18)10-5-3-2-4-6-10/h2-9H,1H3.
What are the key properties of 5-methoxy-1-oxido-2-phenylindol-1-ium-3-one?
5-methoxy-1-oxido-2-phenylindol-1-ium-3-one has a molecular weight of 253.26 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-oxido-2-phenylindol-1-ium-3-one is sourced from PubChem (CID 25230158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).