2-(4,6-dimethoxynaphthalen-2-yl)-1-oxidoindol-1-ium-3-one

C20H15NO4 — CID 45485316

IUPAC2-(4,6-dimethoxynaphthalen-2-yl)-1-oxidoindol-1-ium-3-one
SMILESCOc1ccc2cc(C3=[N+]([O-])c4ccccc4C3=O)cc(OC)c2c1
InChIInChI=1S/C20H15NO4/c1-24-14-8-7-12-9-13(10-18(25-2)16(12)11-14)19-20(22)15-5-3-4-6-17(15)21(19)23/h3-11H,1-2H3
InChIKeyJNSHUCYGOPGUDH-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.68
Rot. Bonds3

About 2-(4,6-dimethoxynaphthalen-2-yl)-1-oxidoindol-1-ium-3-one

2-(4,6-dimethoxynaphthalen-2-yl)-1-oxidoindol-1-ium-3-one (PubChem CID 45485316) has the molecular formula C20H15NO4 and a molecular weight of 333.34 g/mol. Its IUPAC name is 2-(4,6-dimethoxynaphthalen-2-yl)-1-oxidoindol-1-ium-3-one.

Molecular Properties

Compound Name2-(4,6-dimethoxynaphthalen-2-yl)-1-oxidoindol-1-ium-3-one
PubChem CID45485316
Molecular FormulaC20H15NO4
Molecular Weight333.34 g/mol
Exact Mass333.10
IUPAC Name2-(4,6-dimethoxynaphthalen-2-yl)-1-oxidoindol-1-ium-3-one
SMILESCOc1ccc2cc(C3=[N+]([O-])c4ccccc4C3=O)cc(OC)c2c1
InChIInChI=1S/C20H15NO4/c1-24-14-8-7-12-9-13(10-18(25-2)16(12)11-14)19-20(22)15-5-3-4-6-17(15)21(19)23/h3-11H,1-2H3
InChIKeyJNSHUCYGOPGUDH-UHFFFAOYSA-N
XLogP3.68
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.68
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

2-(4-Methoxyphenyl)-3-oxo-3H-indole 1-oxide
CID 255448
6-(methoxycarbonyl)-2-(4-methoxyphenyl)-3-oxo-3H-indole 1-oxide
CID 25230461
5-Methoxy-3-oxo-2-(p-tolyl)-3H-indole 1-Oxide
CID 25230236
5-Methoxy-2-(4-methoxy-3-methylphenyl)-1-oxidoindol-1-ium-3-one
CID 25230311
5-Methoxy-2-(4-methoxyphenyl)-3-oxo-3H-indole 1-Oxide
CID 25230386
5-Methoxy-1-oxido-2-(4-phenoxyphenyl)indol-1-ium-3-one
CID 25230387
2-(4-Methoxyphenyl)-6-methyl-3-oxo-3H-indole 1-Oxide
CID 25230460
2-(4-Acetylphenyl)-5-methoxy-1-oxidoindol-1-ium-3-one
CID 25230462
2-(3,4-Dimethylphenyl)-5-methoxy-1-oxidoindol-1-ium-3-one
CID 25230463
2-[4-(tert-Butyl)phenyl]-5-methoxy-3-oxo-3H-indole 1-Oxide
CID 25230464
5-Methoxy-2-(4-methoxy-2-methylphenyl)-1-oxidoindol-1-ium-3-one
CID 25230546
1-Oxido-2-(4-phenoxyphenyl)indol-1-ium-3-one
CID 25231229

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethoxynaphthalen-2-yl)-1-oxidoindol-1-ium-3-one?
The IUPAC name of 2-(4,6-dimethoxynaphthalen-2-yl)-1-oxidoindol-1-ium-3-one (CID 45485316) is 2-(4,6-dimethoxynaphthalen-2-yl)-1-oxidoindol-1-ium-3-one.
What is the SMILES notation for 2-(4,6-dimethoxynaphthalen-2-yl)-1-oxidoindol-1-ium-3-one?
The canonical SMILES for 2-(4,6-dimethoxynaphthalen-2-yl)-1-oxidoindol-1-ium-3-one is COc1ccc2cc(C3=[N+]([O-])c4ccccc4C3=O)cc(OC)c2c1.
What is the InChIKey of 2-(4,6-dimethoxynaphthalen-2-yl)-1-oxidoindol-1-ium-3-one?
The InChIKey is JNSHUCYGOPGUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO4/c1-24-14-8-7-12-9-13(10-18(25-2)16(12)11-14)19-20(22)15-5-3-4-6-17(15)21(19)23/h3-11H,1-2H3.
What are the key properties of 2-(4,6-dimethoxynaphthalen-2-yl)-1-oxidoindol-1-ium-3-one?
2-(4,6-dimethoxynaphthalen-2-yl)-1-oxidoindol-1-ium-3-one has a molecular weight of 333.34 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethoxynaphthalen-2-yl)-1-oxidoindol-1-ium-3-one is sourced from PubChem (CID 45485316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).