2-(4-methoxyphenyl)-6-methyl-1-oxidoindol-1-ium-3-one

C16H13NO3 — CID 25230460

IUPAC2-(4-methoxyphenyl)-6-methyl-1-oxidoindol-1-ium-3-one
SMILESCOc1ccc(C2=[N+]([O-])c3cc(C)ccc3C2=O)cc1
InChIInChI=1S/C16H13NO3/c1-10-3-8-13-14(9-10)17(19)15(16(13)18)11-4-6-12(20-2)7-5-11/h3-9H,1-2H3
InChIKeyJBDZQWPSMFCXKV-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.83
Rot. Bonds2

About 2-(4-methoxyphenyl)-6-methyl-1-oxidoindol-1-ium-3-one

2-(4-methoxyphenyl)-6-methyl-1-oxidoindol-1-ium-3-one (PubChem CID 25230460) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-6-methyl-1-oxidoindol-1-ium-3-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-6-methyl-1-oxidoindol-1-ium-3-one
PubChem CID25230460
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name2-(4-methoxyphenyl)-6-methyl-1-oxidoindol-1-ium-3-one
SMILESCOc1ccc(C2=[N+]([O-])c3cc(C)ccc3C2=O)cc1
InChIInChI=1S/C16H13NO3/c1-10-3-8-13-14(9-10)17(19)15(16(13)18)11-4-6-12(20-2)7-5-11/h3-9H,1-2H3
InChIKeyJBDZQWPSMFCXKV-UHFFFAOYSA-N
XLogP2.83
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.83
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 2-(4-methoxyphenyl)-6-methyl-1-oxidoindol-1-ium-3-one?
The IUPAC name of 2-(4-methoxyphenyl)-6-methyl-1-oxidoindol-1-ium-3-one (CID 25230460) is 2-(4-methoxyphenyl)-6-methyl-1-oxidoindol-1-ium-3-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-6-methyl-1-oxidoindol-1-ium-3-one?
The canonical SMILES for 2-(4-methoxyphenyl)-6-methyl-1-oxidoindol-1-ium-3-one is COc1ccc(C2=[N+]([O-])c3cc(C)ccc3C2=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-6-methyl-1-oxidoindol-1-ium-3-one?
The InChIKey is JBDZQWPSMFCXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c1-10-3-8-13-14(9-10)17(19)15(16(13)18)11-4-6-12(20-2)7-5-11/h3-9H,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-6-methyl-1-oxidoindol-1-ium-3-one?
2-(4-methoxyphenyl)-6-methyl-1-oxidoindol-1-ium-3-one has a molecular weight of 267.28 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-6-methyl-1-oxidoindol-1-ium-3-one is sourced from PubChem (CID 25230460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).