[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate

C16H14N2O4 — CID 2416067

IUPAC[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate
SMILESO=C(OCC(=O)N1CCc2ccccc21)c1ccc[n+]([O-])c1
InChIInChI=1S/C16H14N2O4/c19-15(18-9-7-12-4-1-2-6-14(12)18)11-22-16(20)13-5-3-8-17(21)10-13/h1-6,8,10H,7,9,11H2
InChIKeyVONMHYJRYTUJOP-UHFFFAOYSA-N
MW298.30 g/mol
LogP1.07
Rot. Bonds3

About [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate (PubChem CID 2416067) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate
PubChem CID2416067
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate
SMILESO=C(OCC(=O)N1CCc2ccccc21)c1ccc[n+]([O-])c1
InChIInChI=1S/C16H14N2O4/c19-15(18-9-7-12-4-1-2-6-14(12)18)11-22-16(20)13-5-3-8-17(21)10-13/h1-6,8,10H,7,9,11H2
InChIKeyVONMHYJRYTUJOP-UHFFFAOYSA-N
XLogP1.07
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.07
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

[2-(4-Methylanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 847689
[Phenyl(propan-2-yl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 2371306
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2416957
[2-(2-Acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2418106
[2-(2,5-Dimethylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate
CID 2429249
[2-(2,3-Dihydroindol-1-yl)-2-oxoethyl] pyridine-4-carboxylate
CID 2452809
[2-[4-Nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate
CID 3997482
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 1-methylindole-3-carboxylate
CID 16338995
Nicotinic acid 2-(2,3-dihydro-indol-1-yl)-2-oxo-ethyl ester
CID 655828
Nicotinic acid (4-fluoro-phenylcarbamoyl)-methyl ester
CID 656057
[2-(2,3-Dihydroindol-1-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2332627
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2430446

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate?
The IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate (CID 2416067) is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate.
What is the SMILES notation for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate?
The canonical SMILES for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate is O=C(OCC(=O)N1CCc2ccccc21)c1ccc[n+]([O-])c1.
What is the InChIKey of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate?
The InChIKey is VONMHYJRYTUJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c19-15(18-9-7-12-4-1-2-6-14(12)18)11-22-16(20)13-5-3-8-17(21)10-13/h1-6,8,10H,7,9,11H2.
What are the key properties of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate?
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate has a molecular weight of 298.30 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate is sourced from PubChem (CID 2416067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).