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

C17H15NO3 — CID 25230463

IUPAC2-(3,4-dimethylphenyl)-5-methoxy-1-oxidoindol-1-ium-3-one
SMILESCOc1ccc2c(c1)C(=O)C(c1ccc(C)c(C)c1)=[N+]2[O-]
InChIInChI=1S/C17H15NO3/c1-10-4-5-12(8-11(10)2)16-17(19)14-9-13(21-3)6-7-15(14)18(16)20/h4-9H,1-3H3
InChIKeyINCHGXVQRKMETG-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.14
Rot. Bonds2

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

2-(3,4-dimethylphenyl)-5-methoxy-1-oxidoindol-1-ium-3-one (PubChem CID 25230463) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-5-methoxy-1-oxidoindol-1-ium-3-one.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-5-methoxy-1-oxidoindol-1-ium-3-one
PubChem CID25230463
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name2-(3,4-dimethylphenyl)-5-methoxy-1-oxidoindol-1-ium-3-one
SMILESCOc1ccc2c(c1)C(=O)C(c1ccc(C)c(C)c1)=[N+]2[O-]
InChIInChI=1S/C17H15NO3/c1-10-4-5-12(8-11(10)2)16-17(19)14-9-13(21-3)6-7-15(14)18(16)20/h4-9H,1-3H3
InChIKeyINCHGXVQRKMETG-UHFFFAOYSA-N
XLogP3.14
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.14
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-(3,4-dimethylphenyl)-5-methoxy-1-oxidoindol-1-ium-3-one?
The IUPAC name of 2-(3,4-dimethylphenyl)-5-methoxy-1-oxidoindol-1-ium-3-one (CID 25230463) is 2-(3,4-dimethylphenyl)-5-methoxy-1-oxidoindol-1-ium-3-one.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-5-methoxy-1-oxidoindol-1-ium-3-one?
The canonical SMILES for 2-(3,4-dimethylphenyl)-5-methoxy-1-oxidoindol-1-ium-3-one is COc1ccc2c(c1)C(=O)C(c1ccc(C)c(C)c1)=[N+]2[O-].
What is the InChIKey of 2-(3,4-dimethylphenyl)-5-methoxy-1-oxidoindol-1-ium-3-one?
The InChIKey is INCHGXVQRKMETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-10-4-5-12(8-11(10)2)16-17(19)14-9-13(21-3)6-7-15(14)18(16)20/h4-9H,1-3H3.
What are the key properties of 2-(3,4-dimethylphenyl)-5-methoxy-1-oxidoindol-1-ium-3-one?
2-(3,4-dimethylphenyl)-5-methoxy-1-oxidoindol-1-ium-3-one has a molecular weight of 281.31 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-5-methoxy-1-oxidoindol-1-ium-3-one is sourced from PubChem (CID 25230463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).