[2-(4-benzoyloxy-1H-indol-3-yl)-1,1-dideuterioethyl]-trimethylazanium

C20H23N2O2+ — CID 162488036

IUPAC[2-(4-benzoyloxy-1H-indol-3-yl)-1,1-dideuterioethyl]-trimethylazanium
SMILES[2H]C([2H])(Cc1c[nH]c2cccc(OC(=O)c3ccccc3)c12)[N+](C)(C)C
InChIInChI=1S/C20H23N2O2/c1-22(2,3)13-12-16-14-21-17-10-7-11-18(19(16)17)24-20(23)15-8-5-4-6-9-15/h4-11,14,21H,12-13H2,1-3H3/q+1/i13D2
InChIKeyZPGHMKVVTLTOQI-KLTYLHELSA-N
MW325.43 g/mol
LogP3.64
Rot. Bonds5

About [2-(4-benzoyloxy-1H-indol-3-yl)-1,1-dideuterioethyl]-trimethylazanium

[2-(4-benzoyloxy-1H-indol-3-yl)-1,1-dideuterioethyl]-trimethylazanium (PubChem CID 162488036) has the molecular formula C20H23N2O2+ and a molecular weight of 325.43 g/mol. Its IUPAC name is [2-(4-benzoyloxy-1H-indol-3-yl)-1,1-dideuterioethyl]-trimethylazanium.

Molecular Properties

Compound Name[2-(4-benzoyloxy-1H-indol-3-yl)-1,1-dideuterioethyl]-trimethylazanium
PubChem CID162488036
Molecular FormulaC20H23N2O2+
Molecular Weight325.43 g/mol
Exact Mass325.19
IUPAC Name[2-(4-benzoyloxy-1H-indol-3-yl)-1,1-dideuterioethyl]-trimethylazanium
SMILES[2H]C([2H])(Cc1c[nH]c2cccc(OC(=O)c3ccccc3)c12)[N+](C)(C)C
InChIInChI=1S/C20H23N2O2/c1-22(2,3)13-12-16-14-21-17-10-7-11-18(19(16)17)24-20(23)15-8-5-4-6-9-15/h4-11,14,21H,12-13H2,1-3H3/q+1/i13D2
InChIKeyZPGHMKVVTLTOQI-KLTYLHELSA-N
XLogP3.64
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzoyloxy-1H-indol-3-yl)acetic acid
CID 14185779
2-[4-(3,5-difluoro-4-methoxybenzoyl)oxy-1H-indol-3-yl]ethyl-trimethylazanium
CID 169186126
[3-[2-(methylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate
CID 170218830
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate
CID 169040368
[3-[2-deuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] acetate
CID 164700571
dimethyl-[2-[4-(2,3,4,5,6-pentafluorobenzoyl)oxy-1H-indol-3-yl]ethyl]azanium
CID 176800447
dimethyl-[2-[4-(3,4,5-trimethoxybenzoyl)oxy-1H-indol-3-yl]ethyl]azanium
CID 176800442
3-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl]oxy]-3-oxopropanoic acid
CID 169222515
[3-[1,2,2-trideuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] acetate
CID 164780401
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 3,3,4,4-tetradeuterio-4-(dimethylamino)-2-methylbutanoate
CID 176651508
2-(4-acetyloxy-1H-indol-3-yl)ethyl-dimethyl-prop-2-enylazanium iodide
CID 170646986
[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl] hexanoate
CID 177196026

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzoyloxy-1H-indol-3-yl)-1,1-dideuterioethyl]-trimethylazanium?
The IUPAC name of [2-(4-benzoyloxy-1H-indol-3-yl)-1,1-dideuterioethyl]-trimethylazanium (CID 162488036) is [2-(4-benzoyloxy-1H-indol-3-yl)-1,1-dideuterioethyl]-trimethylazanium.
What is the SMILES notation for [2-(4-benzoyloxy-1H-indol-3-yl)-1,1-dideuterioethyl]-trimethylazanium?
The canonical SMILES for [2-(4-benzoyloxy-1H-indol-3-yl)-1,1-dideuterioethyl]-trimethylazanium is [2H]C([2H])(Cc1c[nH]c2cccc(OC(=O)c3ccccc3)c12)[N+](C)(C)C.
What is the InChIKey of [2-(4-benzoyloxy-1H-indol-3-yl)-1,1-dideuterioethyl]-trimethylazanium?
The InChIKey is ZPGHMKVVTLTOQI-KLTYLHELSA-N. The full InChI is InChI=1S/C20H23N2O2/c1-22(2,3)13-12-16-14-21-17-10-7-11-18(19(16)17)24-20(23)15-8-5-4-6-9-15/h4-11,14,21H,12-13H2,1-3H3/q+1/i13D2.
What are the key properties of [2-(4-benzoyloxy-1H-indol-3-yl)-1,1-dideuterioethyl]-trimethylazanium?
[2-(4-benzoyloxy-1H-indol-3-yl)-1,1-dideuterioethyl]-trimethylazanium has a molecular weight of 325.43 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzoyloxy-1H-indol-3-yl)-1,1-dideuterioethyl]-trimethylazanium is sourced from PubChem (CID 162488036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).