5-methoxy-2-(4-methoxyphenyl)-1-oxidoindol-1-ium-3-one

C16H13NO4 — CID 25230386

IUPAC5-methoxy-2-(4-methoxyphenyl)-1-oxidoindol-1-ium-3-one
SMILESCOc1ccc(C2=[N+]([O-])c3ccc(OC)cc3C2=O)cc1
InChIInChI=1S/C16H13NO4/c1-20-11-5-3-10(4-6-11)15-16(18)13-9-12(21-2)7-8-14(13)17(15)19/h3-9H,1-2H3
InChIKeyXIBSBTHKHLOTJH-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.53
Rot. Bonds3

About 5-methoxy-2-(4-methoxyphenyl)-1-oxidoindol-1-ium-3-one

5-methoxy-2-(4-methoxyphenyl)-1-oxidoindol-1-ium-3-one (PubChem CID 25230386) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 5-methoxy-2-(4-methoxyphenyl)-1-oxidoindol-1-ium-3-one.

Molecular Properties

Compound Name5-methoxy-2-(4-methoxyphenyl)-1-oxidoindol-1-ium-3-one
PubChem CID25230386
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name5-methoxy-2-(4-methoxyphenyl)-1-oxidoindol-1-ium-3-one
SMILESCOc1ccc(C2=[N+]([O-])c3ccc(OC)cc3C2=O)cc1
InChIInChI=1S/C16H13NO4/c1-20-11-5-3-10(4-6-11)15-16(18)13-9-12(21-2)7-8-14(13)17(15)19/h3-9H,1-2H3
InChIKeyXIBSBTHKHLOTJH-UHFFFAOYSA-N
XLogP2.53
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.53
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-2-(4-methoxyphenyl)-1-oxidoindol-1-ium-3-one?
The IUPAC name of 5-methoxy-2-(4-methoxyphenyl)-1-oxidoindol-1-ium-3-one (CID 25230386) is 5-methoxy-2-(4-methoxyphenyl)-1-oxidoindol-1-ium-3-one.
What is the SMILES notation for 5-methoxy-2-(4-methoxyphenyl)-1-oxidoindol-1-ium-3-one?
The canonical SMILES for 5-methoxy-2-(4-methoxyphenyl)-1-oxidoindol-1-ium-3-one is COc1ccc(C2=[N+]([O-])c3ccc(OC)cc3C2=O)cc1.
What is the InChIKey of 5-methoxy-2-(4-methoxyphenyl)-1-oxidoindol-1-ium-3-one?
The InChIKey is XIBSBTHKHLOTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c1-20-11-5-3-10(4-6-11)15-16(18)13-9-12(21-2)7-8-14(13)17(15)19/h3-9H,1-2H3.
What are the key properties of 5-methoxy-2-(4-methoxyphenyl)-1-oxidoindol-1-ium-3-one?
5-methoxy-2-(4-methoxyphenyl)-1-oxidoindol-1-ium-3-one has a molecular weight of 283.28 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(4-methoxyphenyl)-1-oxidoindol-1-ium-3-one is sourced from PubChem (CID 25230386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).