2-[5-(pyridine-4-carbonyloxy)-1H-indol-3-yl]ethylazanium acetate

C18H19N3O4 — CID 29685

IUPAC2-[5-(pyridine-4-carbonyloxy)-1H-indol-3-yl]ethylazanium acetate
SMILESCC(=O)[O-].[NH3+]CCc1c[nH]c2ccc(OC(=O)c3ccncc3)cc12
InChIInChI=1S/C16H15N3O2.C2H4O2/c17-6-3-12-10-19-15-2-1-13(9-14(12)15)21-16(20)11-4-7-18-8-5-11;1-2(3)4/h1-2,4-5,7-10,19H,3,6,17H2;1H3,(H,3,4)
InChIKeyDLITZRGRIFXSCX-UHFFFAOYSA-N
MW341.37 g/mol
LogP0.32
Rot. Bonds4

About 2-[5-(pyridine-4-carbonyloxy)-1H-indol-3-yl]ethylazanium acetate

2-[5-(pyridine-4-carbonyloxy)-1H-indol-3-yl]ethylazanium acetate (PubChem CID 29685) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 2-[5-(pyridine-4-carbonyloxy)-1H-indol-3-yl]ethylazanium acetate.

Molecular Properties

Compound Name2-[5-(pyridine-4-carbonyloxy)-1H-indol-3-yl]ethylazanium acetate
PubChem CID29685
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name2-[5-(pyridine-4-carbonyloxy)-1H-indol-3-yl]ethylazanium acetate
SMILESCC(=O)[O-].[NH3+]CCc1c[nH]c2ccc(OC(=O)c3ccncc3)cc12
InChIInChI=1S/C16H15N3O2.C2H4O2/c17-6-3-12-10-19-15-2-1-13(9-14(12)15)21-16(20)11-4-7-18-8-5-11;1-2(3)4/h1-2,4-5,7-10,19H,3,6,17H2;1H3,(H,3,4)
InChIKeyDLITZRGRIFXSCX-UHFFFAOYSA-N
XLogP0.32
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(5-benzoyloxy-1H-indol-3-yl)ethylazanium acetate
CID 29114
2-[5-[3-[[3-(2-azaniumylethyl)-1H-indol-5-yl]oxycarbonyl]benzoyl]oxy-1H-indol-3-yl]ethylazanium
CID 7037773
2-[5-(4-azaniumylbutanoyloxy)-1H-indol-3-yl]ethylazanium dichloride
CID 44662761
6-hydroxy-6-oxohexanoate;2-(5-propanoyloxy-1H-indol-3-yl)ethylazanium
CID 29712
(E)-4-hydroxy-4-oxobut-2-enoate;2-(5-methoxy-1H-indol-3-yl)ethylazanium
CID 172575687
bis[3-(2-aminoethyl)-1H-indol-5-yl] benzene-1,3-dicarboxylate;dihydrochloride
CID 44783815
[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl] acetate;oxalic acid
CID 90674869
[4-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]phenyl] acetate
CID 2987344
dihydrogen phosphate;2-(5-phenylmethoxy-1H-indol-3-yl)ethylazanium
CID 139051934
2-(5-chloro-1H-indol-3-yl)ethylazanium chloride
CID 11736386
potassium;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;hydroxide
CID 174776187
6-methoxy-3-(pyridine-4-carbonyl)-1H-quinolin-4-one
CID 42585812

Frequently Asked Questions

What is the IUPAC name of 2-[5-(pyridine-4-carbonyloxy)-1H-indol-3-yl]ethylazanium acetate?
The IUPAC name of 2-[5-(pyridine-4-carbonyloxy)-1H-indol-3-yl]ethylazanium acetate (CID 29685) is 2-[5-(pyridine-4-carbonyloxy)-1H-indol-3-yl]ethylazanium acetate.
What is the SMILES notation for 2-[5-(pyridine-4-carbonyloxy)-1H-indol-3-yl]ethylazanium acetate?
The canonical SMILES for 2-[5-(pyridine-4-carbonyloxy)-1H-indol-3-yl]ethylazanium acetate is CC(=O)[O-].[NH3+]CCc1c[nH]c2ccc(OC(=O)c3ccncc3)cc12.
What is the InChIKey of 2-[5-(pyridine-4-carbonyloxy)-1H-indol-3-yl]ethylazanium acetate?
The InChIKey is DLITZRGRIFXSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2.C2H4O2/c17-6-3-12-10-19-15-2-1-13(9-14(12)15)21-16(20)11-4-7-18-8-5-11;1-2(3)4/h1-2,4-5,7-10,19H,3,6,17H2;1H3,(H,3,4).
What are the key properties of 2-[5-(pyridine-4-carbonyloxy)-1H-indol-3-yl]ethylazanium acetate?
2-[5-(pyridine-4-carbonyloxy)-1H-indol-3-yl]ethylazanium acetate has a molecular weight of 341.37 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(pyridine-4-carbonyloxy)-1H-indol-3-yl]ethylazanium acetate is sourced from PubChem (CID 29685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).