1-[1-(methoxymethyl)indol-3-yl]-2-oxidophthalazin-2-ium

C18H15N3O2 — CID 135058364

IUPAC1-[1-(methoxymethyl)indol-3-yl]-2-oxidophthalazin-2-ium
SMILESCOCn1cc(-c2c3ccccc3cn[n+]2[O-])c2ccccc21
InChIInChI=1S/C18H15N3O2/c1-23-12-20-11-16(15-8-4-5-9-17(15)20)18-14-7-3-2-6-13(14)10-19-21(18)22/h2-11H,12H2,1H3
InChIKeyQCOUTNGZZPCYDG-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.09
Rot. Bonds3

About 1-[1-(methoxymethyl)indol-3-yl]-2-oxidophthalazin-2-ium

1-[1-(methoxymethyl)indol-3-yl]-2-oxidophthalazin-2-ium (PubChem CID 135058364) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 1-[1-(methoxymethyl)indol-3-yl]-2-oxidophthalazin-2-ium.

Molecular Properties

Compound Name1-[1-(methoxymethyl)indol-3-yl]-2-oxidophthalazin-2-ium
PubChem CID135058364
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Name1-[1-(methoxymethyl)indol-3-yl]-2-oxidophthalazin-2-ium
SMILESCOCn1cc(-c2c3ccccc3cn[n+]2[O-])c2ccccc21
InChIInChI=1S/C18H15N3O2/c1-23-12-20-11-16(15-8-4-5-9-17(15)20)18-14-7-3-2-6-13(14)10-19-21(18)22/h2-11H,12H2,1H3
InChIKeyQCOUTNGZZPCYDG-UHFFFAOYSA-N
XLogP3.09
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-2-oxidophthalazin-2-ium
CID 21363385
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1-ethyl-3-(1-ethylimidazol-2-yl)indole
CID 110540406
methyl 2-[3-(2-chloro-5-ethylpyrimidin-4-yl)indol-1-yl]acetate
CID 118618199
4-(1-ethylindol-3-yl)pyrimidin-2-amine
CID 16750666
1-benzyl-3-(6-methylsulfanyl-3-pyridinyl)indole
CID 70702189
3-[1-(methoxymethyl)indol-3-yl]-4-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrrol-5-one
CID 24894887
5-methylpyrrolo[2,3-c]quinoline
CID 46228107
4-methoxy-1-oxidocinnolin-1-ium
CID 86251772
1-ethyl-3-quinolin-2-ylquinolin-4-one
CID 11277995
1-(methoxymethyl)benzimidazol-2-amine
CID 12808407
2-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-5-methyl-1,3,4-oxadiazole
CID 70677889

Frequently Asked Questions

What is the IUPAC name of 1-[1-(methoxymethyl)indol-3-yl]-2-oxidophthalazin-2-ium?
The IUPAC name of 1-[1-(methoxymethyl)indol-3-yl]-2-oxidophthalazin-2-ium (CID 135058364) is 1-[1-(methoxymethyl)indol-3-yl]-2-oxidophthalazin-2-ium.
What is the SMILES notation for 1-[1-(methoxymethyl)indol-3-yl]-2-oxidophthalazin-2-ium?
The canonical SMILES for 1-[1-(methoxymethyl)indol-3-yl]-2-oxidophthalazin-2-ium is COCn1cc(-c2c3ccccc3cn[n+]2[O-])c2ccccc21.
What is the InChIKey of 1-[1-(methoxymethyl)indol-3-yl]-2-oxidophthalazin-2-ium?
The InChIKey is QCOUTNGZZPCYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2/c1-23-12-20-11-16(15-8-4-5-9-17(15)20)18-14-7-3-2-6-13(14)10-19-21(18)22/h2-11H,12H2,1H3.
What are the key properties of 1-[1-(methoxymethyl)indol-3-yl]-2-oxidophthalazin-2-ium?
1-[1-(methoxymethyl)indol-3-yl]-2-oxidophthalazin-2-ium has a molecular weight of 305.34 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(methoxymethyl)indol-3-yl]-2-oxidophthalazin-2-ium is sourced from PubChem (CID 135058364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).