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

C17H13NO4 — CID 25230462

IUPAC2-(4-acetylphenyl)-5-methoxy-1-oxidoindol-1-ium-3-one
SMILESCOc1ccc2c(c1)C(=O)C(c1ccc(C(C)=O)cc1)=[N+]2[O-]
InChIInChI=1S/C17H13NO4/c1-10(19)11-3-5-12(6-4-11)16-17(20)14-9-13(22-2)7-8-15(14)18(16)21/h3-9H,1-2H3
InChIKeyIEPNROOKKAXLSS-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.73
Rot. Bonds3

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

2-(4-acetylphenyl)-5-methoxy-1-oxidoindol-1-ium-3-one (PubChem CID 25230462) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-(4-acetylphenyl)-5-methoxy-1-oxidoindol-1-ium-3-one.

Molecular Properties

Compound Name2-(4-acetylphenyl)-5-methoxy-1-oxidoindol-1-ium-3-one
PubChem CID25230462
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name2-(4-acetylphenyl)-5-methoxy-1-oxidoindol-1-ium-3-one
SMILESCOc1ccc2c(c1)C(=O)C(c1ccc(C(C)=O)cc1)=[N+]2[O-]
InChIInChI=1S/C17H13NO4/c1-10(19)11-3-5-12(6-4-11)16-17(20)14-9-13(22-2)7-8-15(14)18(16)21/h3-9H,1-2H3
InChIKeyIEPNROOKKAXLSS-UHFFFAOYSA-N
XLogP2.73
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.73
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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Related Compounds

methyl 4-(5-methoxy-1-oxido-3-oxoindol-1-ium-2-yl)benzoate
CID 25230466
5-methoxy-1-oxido-2-[4-(trifluoromethoxy)phenyl]indol-1-ium-3-one
CID 25230309
1-[4-(6-methoxynaphthalen-2-yl)phenyl]ethanone;1-(4-methoxyphenyl)ethanone
CID 91415101
1-(4-methoxyphenyl)ethanone;hydrochloride
CID 23164565
1-(3-acetylphenyl)ethanone;1-methoxy-4-(4-methoxyphenyl)benzene;1-(4-methoxyphenyl)ethanone
CID 161177780
4-(2-chloro-5-methoxyphenyl)benzoic acid
CID 53218398
1-[3-(2,5-dimethoxyphenyl)phenyl]ethanone
CID 21460495
4-acetyl-N-[4-methoxy-3-(4-methoxyphenyl)phenyl]benzenesulfonamide
CID 8519490
5-acetyl-2-(4-methoxyphenyl)isoindole-1,3-dione
CID 21024691
[4-[4-[4-(4-methoxybenzoyl)benzoyl]phenoxy]phenyl]-(4-methylphenyl)methanone;(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methanone;(4-methoxyphenyl)-(4-methylphenyl)methanone;(4-methoxyphenyl)-[4-[4-(4-methylphenyl)phenoxy]phenyl]methanone;1-[4-[4-[4-[4-(4-methylphenoxy)benzoyl]phenoxy]benzoyl]phenyl]ethanone;1-[4-[4-[4-[4-(4-methylphenoxy)phenoxy]benzoyl]phenoxy]phenyl]ethanone;1-[4-[4-[4-[4-[4-[4-(4-methylphenoxy)phenyl]phenoxy]benzoyl]phenoxy]phenoxy]phenyl]ethanone;1-[4-[4-[4-[4-[4-(4-methylphenoxy)phenyl]phenoxy]benzoyl]phenoxy]phenyl]ethanone;1-[4-[4-[4-[4-[4-(4-methylphenyl)phenoxy]phenoxy]benzoyl]phenoxy]phenyl]ethanone
CID 158259629
[4-[4-[4-(4-methoxybenzoyl)phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone;1-[4-[4-[4-[4-[4-(4-methylphenoxy)phenyl]phenoxy]benzoyl]phenoxy]phenyl]ethanone;1-[4-[4-[4-[4-[4-(4-methylphenyl)phenoxy]phenoxy]benzoyl]phenoxy]phenyl]ethanone;1-[4-[4-[4-[4-[4-(4-methylphenyl)phenoxy]phenoxy]benzoyl]phenyl]phenyl]ethanone
CID 158374432
1-[4-[4-[(4-methoxyphenyl)methoxy]phenyl]phenyl]ethanone
CID 14597431

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylphenyl)-5-methoxy-1-oxidoindol-1-ium-3-one?
The IUPAC name of 2-(4-acetylphenyl)-5-methoxy-1-oxidoindol-1-ium-3-one (CID 25230462) is 2-(4-acetylphenyl)-5-methoxy-1-oxidoindol-1-ium-3-one.
What is the SMILES notation for 2-(4-acetylphenyl)-5-methoxy-1-oxidoindol-1-ium-3-one?
The canonical SMILES for 2-(4-acetylphenyl)-5-methoxy-1-oxidoindol-1-ium-3-one is COc1ccc2c(c1)C(=O)C(c1ccc(C(C)=O)cc1)=[N+]2[O-].
What is the InChIKey of 2-(4-acetylphenyl)-5-methoxy-1-oxidoindol-1-ium-3-one?
The InChIKey is IEPNROOKKAXLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c1-10(19)11-3-5-12(6-4-11)16-17(20)14-9-13(22-2)7-8-15(14)18(16)21/h3-9H,1-2H3.
What are the key properties of 2-(4-acetylphenyl)-5-methoxy-1-oxidoindol-1-ium-3-one?
2-(4-acetylphenyl)-5-methoxy-1-oxidoindol-1-ium-3-one has a molecular weight of 295.29 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylphenyl)-5-methoxy-1-oxidoindol-1-ium-3-one is sourced from PubChem (CID 25230462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).