5,6-dimethoxy-2-(4-methylphenyl)-1-oxidoindol-1-ium-3-one

C17H15NO4 — CID 12643828

IUPAC5,6-dimethoxy-2-(4-methylphenyl)-1-oxidoindol-1-ium-3-one
SMILESCOc1cc2c(cc1OC)[N+]([O-])=C(c1ccc(C)cc1)C2=O
InChIInChI=1S/C17H15NO4/c1-10-4-6-11(7-5-10)16-17(19)12-8-14(21-2)15(22-3)9-13(12)18(16)20/h4-9H,1-3H3
InChIKeyWEUCWOAGXRQHTL-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.84
Rot. Bonds3

About 5,6-dimethoxy-2-(4-methylphenyl)-1-oxidoindol-1-ium-3-one

5,6-dimethoxy-2-(4-methylphenyl)-1-oxidoindol-1-ium-3-one (PubChem CID 12643828) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 5,6-dimethoxy-2-(4-methylphenyl)-1-oxidoindol-1-ium-3-one.

Molecular Properties

Compound Name5,6-dimethoxy-2-(4-methylphenyl)-1-oxidoindol-1-ium-3-one
PubChem CID12643828
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name5,6-dimethoxy-2-(4-methylphenyl)-1-oxidoindol-1-ium-3-one
SMILESCOc1cc2c(cc1OC)[N+]([O-])=C(c1ccc(C)cc1)C2=O
InChIInChI=1S/C17H15NO4/c1-10-4-6-11(7-5-10)16-17(19)12-8-14(21-2)15(22-3)9-13(12)18(16)20/h4-9H,1-3H3
InChIKeyWEUCWOAGXRQHTL-UHFFFAOYSA-N
XLogP2.84
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.84
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 5,6-dimethoxy-2-(4-methylphenyl)-1-oxidoindol-1-ium-3-one?
The IUPAC name of 5,6-dimethoxy-2-(4-methylphenyl)-1-oxidoindol-1-ium-3-one (CID 12643828) is 5,6-dimethoxy-2-(4-methylphenyl)-1-oxidoindol-1-ium-3-one.
What is the SMILES notation for 5,6-dimethoxy-2-(4-methylphenyl)-1-oxidoindol-1-ium-3-one?
The canonical SMILES for 5,6-dimethoxy-2-(4-methylphenyl)-1-oxidoindol-1-ium-3-one is COc1cc2c(cc1OC)[N+]([O-])=C(c1ccc(C)cc1)C2=O.
What is the InChIKey of 5,6-dimethoxy-2-(4-methylphenyl)-1-oxidoindol-1-ium-3-one?
The InChIKey is WEUCWOAGXRQHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-10-4-6-11(7-5-10)16-17(19)12-8-14(21-2)15(22-3)9-13(12)18(16)20/h4-9H,1-3H3.
What are the key properties of 5,6-dimethoxy-2-(4-methylphenyl)-1-oxidoindol-1-ium-3-one?
5,6-dimethoxy-2-(4-methylphenyl)-1-oxidoindol-1-ium-3-one has a molecular weight of 297.31 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-2-(4-methylphenyl)-1-oxidoindol-1-ium-3-one is sourced from PubChem (CID 12643828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).