2-[4-(3,5-difluoro-4-methoxybenzoyl)oxy-1H-indol-3-yl]ethyl-trimethylazanium

C21H23F2N2O3+ — CID 169186126

IUPAC2-[4-(3,5-difluoro-4-methoxybenzoyl)oxy-1H-indol-3-yl]ethyl-trimethylazanium
SMILESCOc1c(F)cc(C(=O)Oc2cccc3[nH]cc(CC[N+](C)(C)C)c23)cc1F
InChIInChI=1S/C21H23F2N2O3/c1-25(2,3)9-8-13-12-24-17-6-5-7-18(19(13)17)28-21(26)14-10-15(22)20(27-4)16(23)11-14/h5-7,10-12,24H,8-9H2,1-4H3/q+1
InChIKeyXKYXHCNCORMHNH-UHFFFAOYSA-N
MW389.42 g/mol
LogP3.92
Rot. Bonds6

About 2-[4-(3,5-difluoro-4-methoxybenzoyl)oxy-1H-indol-3-yl]ethyl-trimethylazanium

2-[4-(3,5-difluoro-4-methoxybenzoyl)oxy-1H-indol-3-yl]ethyl-trimethylazanium (PubChem CID 169186126) has the molecular formula C21H23F2N2O3+ and a molecular weight of 389.42 g/mol. Its IUPAC name is 2-[4-(3,5-difluoro-4-methoxybenzoyl)oxy-1H-indol-3-yl]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[4-(3,5-difluoro-4-methoxybenzoyl)oxy-1H-indol-3-yl]ethyl-trimethylazanium
PubChem CID169186126
Molecular FormulaC21H23F2N2O3+
Molecular Weight389.42 g/mol
Exact Mass389.17
IUPAC Name2-[4-(3,5-difluoro-4-methoxybenzoyl)oxy-1H-indol-3-yl]ethyl-trimethylazanium
SMILESCOc1c(F)cc(C(=O)Oc2cccc3[nH]cc(CC[N+](C)(C)C)c23)cc1F
InChIInChI=1S/C21H23F2N2O3/c1-25(2,3)9-8-13-12-24-17-6-5-7-18(19(13)17)28-21(26)14-10-15(22)20(27-4)16(23)11-14/h5-7,10-12,24H,8-9H2,1-4H3/q+1
InChIKeyXKYXHCNCORMHNH-UHFFFAOYSA-N
XLogP3.92
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

dimethyl-[2-[4-(3,4,5-trimethoxybenzoyl)oxy-1H-indol-3-yl]ethyl]azanium
CID 176800442
[2-(4-benzoyloxy-1H-indol-3-yl)-1,1-dideuterioethyl]-trimethylazanium
CID 162488036
[3-[2-(methylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate
CID 170218830
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate
CID 169040368
2-(4-benzoyloxy-1H-indol-3-yl)acetic acid
CID 14185779
dimethyl-[2-[4-(2,3,4,5,6-pentafluorobenzoyl)oxy-1H-indol-3-yl]ethyl]azanium
CID 176800447
2-(4-acetyloxy-1H-indol-3-yl)ethyl-dimethyl-prop-2-enylazanium iodide
CID 170646986
[3-[2-(diethylamino)ethyl]-1H-indol-4-yl] butanoate
CID 169222315
2-(4-fluorophenyl)-1-(4-methoxy-1H-indol-3-yl)ethanone
CID 83164264
[3-[2-deuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] acetate
CID 164700571
2-hydroxy-N-[2-(4-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 110003288
N-(2-fluorophenyl)-2-(4-methoxy-1H-indol-3-yl)acetamide
CID 110858538

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-difluoro-4-methoxybenzoyl)oxy-1H-indol-3-yl]ethyl-trimethylazanium?
The IUPAC name of 2-[4-(3,5-difluoro-4-methoxybenzoyl)oxy-1H-indol-3-yl]ethyl-trimethylazanium (CID 169186126) is 2-[4-(3,5-difluoro-4-methoxybenzoyl)oxy-1H-indol-3-yl]ethyl-trimethylazanium.
What is the SMILES notation for 2-[4-(3,5-difluoro-4-methoxybenzoyl)oxy-1H-indol-3-yl]ethyl-trimethylazanium?
The canonical SMILES for 2-[4-(3,5-difluoro-4-methoxybenzoyl)oxy-1H-indol-3-yl]ethyl-trimethylazanium is COc1c(F)cc(C(=O)Oc2cccc3[nH]cc(CC[N+](C)(C)C)c23)cc1F.
What is the InChIKey of 2-[4-(3,5-difluoro-4-methoxybenzoyl)oxy-1H-indol-3-yl]ethyl-trimethylazanium?
The InChIKey is XKYXHCNCORMHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N2O3/c1-25(2,3)9-8-13-12-24-17-6-5-7-18(19(13)17)28-21(26)14-10-15(22)20(27-4)16(23)11-14/h5-7,10-12,24H,8-9H2,1-4H3/q+1.
What are the key properties of 2-[4-(3,5-difluoro-4-methoxybenzoyl)oxy-1H-indol-3-yl]ethyl-trimethylazanium?
2-[4-(3,5-difluoro-4-methoxybenzoyl)oxy-1H-indol-3-yl]ethyl-trimethylazanium has a molecular weight of 389.42 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-difluoro-4-methoxybenzoyl)oxy-1H-indol-3-yl]ethyl-trimethylazanium is sourced from PubChem (CID 169186126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).