2-(4-ethylphenyl)-1-oxidoindol-1-ium-3-one

C16H13NO2 — CID 44817752

IUPAC2-(4-ethylphenyl)-1-oxidoindol-1-ium-3-one
SMILESCCc1ccc(C2=[N+]([O-])c3ccccc3C2=O)cc1
InChIInChI=1S/C16H13NO2/c1-2-11-7-9-12(10-8-11)15-16(18)13-5-3-4-6-14(13)17(15)19/h3-10H,2H2,1H3
InChIKeyRYMVALDDVZBMDF-UHFFFAOYSA-N
MW251.29 g/mol
LogP3.08
Rot. Bonds2

About 2-(4-ethylphenyl)-1-oxidoindol-1-ium-3-one

2-(4-ethylphenyl)-1-oxidoindol-1-ium-3-one (PubChem CID 44817752) has the molecular formula C16H13NO2 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-1-oxidoindol-1-ium-3-one.

Molecular Properties

Compound Name2-(4-ethylphenyl)-1-oxidoindol-1-ium-3-one
PubChem CID44817752
Molecular FormulaC16H13NO2
Molecular Weight251.29 g/mol
Exact Mass251.09
IUPAC Name2-(4-ethylphenyl)-1-oxidoindol-1-ium-3-one
SMILESCCc1ccc(C2=[N+]([O-])c3ccccc3C2=O)cc1
InChIInChI=1S/C16H13NO2/c1-2-11-7-9-12(10-8-11)15-16(18)13-5-3-4-6-14(13)17(15)19/h3-10H,2H2,1H3
InChIKeyRYMVALDDVZBMDF-UHFFFAOYSA-N
XLogP3.08
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-ethylphenyl)-1-oxidoindol-1-ium-3-one?
The IUPAC name of 2-(4-ethylphenyl)-1-oxidoindol-1-ium-3-one (CID 44817752) is 2-(4-ethylphenyl)-1-oxidoindol-1-ium-3-one.
What is the SMILES notation for 2-(4-ethylphenyl)-1-oxidoindol-1-ium-3-one?
The canonical SMILES for 2-(4-ethylphenyl)-1-oxidoindol-1-ium-3-one is CCc1ccc(C2=[N+]([O-])c3ccccc3C2=O)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-1-oxidoindol-1-ium-3-one?
The InChIKey is RYMVALDDVZBMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c1-2-11-7-9-12(10-8-11)15-16(18)13-5-3-4-6-14(13)17(15)19/h3-10H,2H2,1H3.
What are the key properties of 2-(4-ethylphenyl)-1-oxidoindol-1-ium-3-one?
2-(4-ethylphenyl)-1-oxidoindol-1-ium-3-one has a molecular weight of 251.29 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-1-oxidoindol-1-ium-3-one is sourced from PubChem (CID 44817752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).