1-oxido-2-(1-oxidoindol-3-yl)quinolin-1-ium

C17H11N2O2- — CID 173194150

IUPAC1-oxido-2-(1-oxidoindol-3-yl)quinolin-1-ium
SMILES[O-]n1cc(-c2ccc3ccccc3[n+]2[O-])c2ccccc21
InChIInChI=1S/C17H11N2O2/c20-18-11-14(13-6-2-4-8-16(13)18)17-10-9-12-5-1-3-7-15(12)19(17)21/h1-11H/q-1
InChIKeyXQSKKLWNGSORIV-UHFFFAOYSA-N
MW275.29 g/mol
LogP3.44
Rot. Bonds1

About 1-oxido-2-(1-oxidoindol-3-yl)quinolin-1-ium

1-oxido-2-(1-oxidoindol-3-yl)quinolin-1-ium (PubChem CID 173194150) has the molecular formula C17H11N2O2- and a molecular weight of 275.29 g/mol. Its IUPAC name is 1-oxido-2-(1-oxidoindol-3-yl)quinolin-1-ium.

Molecular Properties

Compound Name1-oxido-2-(1-oxidoindol-3-yl)quinolin-1-ium
PubChem CID173194150
Molecular FormulaC17H11N2O2-
Molecular Weight275.29 g/mol
Exact Mass275.08
IUPAC Name1-oxido-2-(1-oxidoindol-3-yl)quinolin-1-ium
SMILES[O-]n1cc(-c2ccc3ccccc3[n+]2[O-])c2ccccc21
InChIInChI=1S/C17H11N2O2/c20-18-11-14(13-6-2-4-8-16(13)18)17-10-9-12-5-1-3-7-15(12)19(17)21/h1-11H/q-1
InChIKeyXQSKKLWNGSORIV-UHFFFAOYSA-N
XLogP3.44
TPSA54.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidoquinolin-1-ium
CID 135027936
13-aza-11-azoniahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1(23),2(11),3,5,7,9,14,16,18,20(24),21-undecaene
CID 20784034
1-oxido-2-[4-(trifluoromethyl)phenyl]quinolin-1-ium
CID 102232409
1-oxidoquinolin-1-ium-2-carbonitrile
CID 592994
2-anthracen-9-yl-1-methylquinolin-1-ium
CID 141313920
(1-oxidoquinolin-1-ium-2-yl)-phenyldiazene
CID 123713673
2-anthracen-9-yl-1-methylquinolin-1-ium bromide
CID 141313919
4-methyl-13-aza-4-azoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1,3,5,7,9,11,14,16,18,20-decaene iodide
CID 118723068
(1-oxidoquinolin-1-ium-2-yl) benzoate
CID 102430980
10-carbazol-9-yl-21,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(20),2,4,6,8(13),9,11,14,16,18,21,23,25,27-tetradecaene
CID 134428704
1-(2-quinolin-1-ium-1-ylethyl)quinolin-1-ium dibromide
CID 53422079
methyl 1-oxido-2-phenylquinolin-1-ium-4-carboxylate
CID 12915418

Frequently Asked Questions

What is the IUPAC name of 1-oxido-2-(1-oxidoindol-3-yl)quinolin-1-ium?
The IUPAC name of 1-oxido-2-(1-oxidoindol-3-yl)quinolin-1-ium (CID 173194150) is 1-oxido-2-(1-oxidoindol-3-yl)quinolin-1-ium.
What is the SMILES notation for 1-oxido-2-(1-oxidoindol-3-yl)quinolin-1-ium?
The canonical SMILES for 1-oxido-2-(1-oxidoindol-3-yl)quinolin-1-ium is [O-]n1cc(-c2ccc3ccccc3[n+]2[O-])c2ccccc21.
What is the InChIKey of 1-oxido-2-(1-oxidoindol-3-yl)quinolin-1-ium?
The InChIKey is XQSKKLWNGSORIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N2O2/c20-18-11-14(13-6-2-4-8-16(13)18)17-10-9-12-5-1-3-7-15(12)19(17)21/h1-11H/q-1.
What are the key properties of 1-oxido-2-(1-oxidoindol-3-yl)quinolin-1-ium?
1-oxido-2-(1-oxidoindol-3-yl)quinolin-1-ium has a molecular weight of 275.29 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-2-(1-oxidoindol-3-yl)quinolin-1-ium is sourced from PubChem (CID 173194150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).