2-(5-benzoyloxy-1H-indol-3-yl)ethylazanium acetate

C19H20N2O4 — CID 29114

IUPAC2-(5-benzoyloxy-1H-indol-3-yl)ethylazanium acetate
SMILESCC(=O)[O-].[NH3+]CCc1c[nH]c2ccc(OC(=O)c3ccccc3)cc12
InChIInChI=1S/C17H16N2O2.C2H4O2/c18-9-8-13-11-19-16-7-6-14(10-15(13)16)21-17(20)12-4-2-1-3-5-12;1-2(3)4/h1-7,10-11,19H,8-9,18H2;1H3,(H,3,4)
InChIKeyIIYMAGWQTKMPCY-UHFFFAOYSA-N
MW340.38 g/mol
LogP0.93
Rot. Bonds4

About 2-(5-benzoyloxy-1H-indol-3-yl)ethylazanium acetate

2-(5-benzoyloxy-1H-indol-3-yl)ethylazanium acetate (PubChem CID 29114) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-(5-benzoyloxy-1H-indol-3-yl)ethylazanium acetate.

Molecular Properties

Compound Name2-(5-benzoyloxy-1H-indol-3-yl)ethylazanium acetate
PubChem CID29114
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name2-(5-benzoyloxy-1H-indol-3-yl)ethylazanium acetate
SMILESCC(=O)[O-].[NH3+]CCc1c[nH]c2ccc(OC(=O)c3ccccc3)cc12
InChIInChI=1S/C17H16N2O2.C2H4O2/c18-9-8-13-11-19-16-7-6-14(10-15(13)16)21-17(20)12-4-2-1-3-5-12;1-2(3)4/h1-7,10-11,19H,8-9,18H2;1H3,(H,3,4)
InChIKeyIIYMAGWQTKMPCY-UHFFFAOYSA-N
XLogP0.93
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(pyridine-4-carbonyloxy)-1H-indol-3-yl]ethylazanium acetate
CID 29685
2-[5-[3-[[3-(2-azaniumylethyl)-1H-indol-5-yl]oxycarbonyl]benzoyl]oxy-1H-indol-3-yl]ethylazanium
CID 7037773
6-hydroxy-6-oxohexanoate;2-(5-propanoyloxy-1H-indol-3-yl)ethylazanium
CID 29712
bis[3-(2-aminoethyl)-1H-indol-5-yl] benzene-1,3-dicarboxylate;dihydrochloride
CID 44783815
(E)-4-hydroxy-4-oxobut-2-enoate;2-(5-methoxy-1H-indol-3-yl)ethylazanium
CID 172575687
2-[5-(4-azaniumylbutanoyloxy)-1H-indol-3-yl]ethylazanium dichloride
CID 44662761
dihydrogen phosphate;2-(5-phenylmethoxy-1H-indol-3-yl)ethylazanium
CID 139051934
[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl] acetate;oxalic acid
CID 90674869
[3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-phenylprop-2-enoate
CID 121289344
9H-carbazol-3-yl benzoate
CID 142723701
cobalt(2+);phenyl benzoate;diacetate
CID 163661272
(4-phenylphenyl) N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate
CID 177382635

Frequently Asked Questions

What is the IUPAC name of 2-(5-benzoyloxy-1H-indol-3-yl)ethylazanium acetate?
The IUPAC name of 2-(5-benzoyloxy-1H-indol-3-yl)ethylazanium acetate (CID 29114) is 2-(5-benzoyloxy-1H-indol-3-yl)ethylazanium acetate.
What is the SMILES notation for 2-(5-benzoyloxy-1H-indol-3-yl)ethylazanium acetate?
The canonical SMILES for 2-(5-benzoyloxy-1H-indol-3-yl)ethylazanium acetate is CC(=O)[O-].[NH3+]CCc1c[nH]c2ccc(OC(=O)c3ccccc3)cc12.
What is the InChIKey of 2-(5-benzoyloxy-1H-indol-3-yl)ethylazanium acetate?
The InChIKey is IIYMAGWQTKMPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2.C2H4O2/c18-9-8-13-11-19-16-7-6-14(10-15(13)16)21-17(20)12-4-2-1-3-5-12;1-2(3)4/h1-7,10-11,19H,8-9,18H2;1H3,(H,3,4).
What are the key properties of 2-(5-benzoyloxy-1H-indol-3-yl)ethylazanium acetate?
2-(5-benzoyloxy-1H-indol-3-yl)ethylazanium acetate has a molecular weight of 340.38 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzoyloxy-1H-indol-3-yl)ethylazanium acetate is sourced from PubChem (CID 29114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).