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

C19H19NO3 — CID 25230464

IUPAC2-(4-tert-butylphenyl)-5-methoxy-1-oxidoindol-1-ium-3-one
SMILESCOc1ccc2c(c1)C(=O)C(c1ccc(C(C)(C)C)cc1)=[N+]2[O-]
InChIInChI=1S/C19H19NO3/c1-19(2,3)13-7-5-12(6-8-13)17-18(21)15-11-14(23-4)9-10-16(15)20(17)22/h5-11H,1-4H3
InChIKeyNHIOSGNLZUUBCG-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.82
Rot. Bonds2

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

2-(4-tert-butylphenyl)-5-methoxy-1-oxidoindol-1-ium-3-one (PubChem CID 25230464) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-methoxy-1-oxidoindol-1-ium-3-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-methoxy-1-oxidoindol-1-ium-3-one
PubChem CID25230464
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name2-(4-tert-butylphenyl)-5-methoxy-1-oxidoindol-1-ium-3-one
SMILESCOc1ccc2c(c1)C(=O)C(c1ccc(C(C)(C)C)cc1)=[N+]2[O-]
InChIInChI=1S/C19H19NO3/c1-19(2,3)13-7-5-12(6-8-13)17-18(21)15-11-14(23-4)9-10-16(15)20(17)22/h5-11H,1-4H3
InChIKeyNHIOSGNLZUUBCG-UHFFFAOYSA-N
XLogP3.82
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.82
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-tert-butylphenyl)-5-methoxy-1-oxidoindol-1-ium-3-one?
The IUPAC name of 2-(4-tert-butylphenyl)-5-methoxy-1-oxidoindol-1-ium-3-one (CID 25230464) is 2-(4-tert-butylphenyl)-5-methoxy-1-oxidoindol-1-ium-3-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-methoxy-1-oxidoindol-1-ium-3-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-methoxy-1-oxidoindol-1-ium-3-one is COc1ccc2c(c1)C(=O)C(c1ccc(C(C)(C)C)cc1)=[N+]2[O-].
What is the InChIKey of 2-(4-tert-butylphenyl)-5-methoxy-1-oxidoindol-1-ium-3-one?
The InChIKey is NHIOSGNLZUUBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-19(2,3)13-7-5-12(6-8-13)17-18(21)15-11-14(23-4)9-10-16(15)20(17)22/h5-11H,1-4H3.
What are the key properties of 2-(4-tert-butylphenyl)-5-methoxy-1-oxidoindol-1-ium-3-one?
2-(4-tert-butylphenyl)-5-methoxy-1-oxidoindol-1-ium-3-one has a molecular weight of 309.37 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-methoxy-1-oxidoindol-1-ium-3-one is sourced from PubChem (CID 25230464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).