2-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1H-indol-3-yl]ethyl-dimethylazanium;2,2,2-trifluoroacetate

C23H35F3N2O7 — CID 166128427

IUPAC2-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1H-indol-3-yl]ethyl-dimethylazanium;2,2,2-trifluoroacetate
SMILESCOCCOCCOCCOCCOc1cccc2[nH]cc(CC[NH+](C)C)c12.O=C([O-])C(F)(F)F
InChIInChI=1S/C21H34N2O5.C2HF3O2/c1-23(2)8-7-18-17-22-19-5-4-6-20(21(18)19)28-16-15-27-14-13-26-12-11-25-10-9-24-3;3-2(4,5)1(6)7/h4-6,17,22H,7-16H2,1-3H3;(H,6,7)
InChIKeyIBKZFEIJWBSGQI-UHFFFAOYSA-N
MW508.53 g/mol
LogP0.23
Rot. Bonds16

About 2-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1H-indol-3-yl]ethyl-dimethylazanium;2,2,2-trifluoroacetate

2-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1H-indol-3-yl]ethyl-dimethylazanium;2,2,2-trifluoroacetate (PubChem CID 166128427) has the molecular formula C23H35F3N2O7 and a molecular weight of 508.53 g/mol. Its IUPAC name is 2-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1H-indol-3-yl]ethyl-dimethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1H-indol-3-yl]ethyl-dimethylazanium;2,2,2-trifluoroacetate
PubChem CID166128427
Molecular FormulaC23H35F3N2O7
Molecular Weight508.53 g/mol
Exact Mass508.24
IUPAC Name2-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1H-indol-3-yl]ethyl-dimethylazanium;2,2,2-trifluoroacetate
SMILESCOCCOCCOCCOCCOc1cccc2[nH]cc(CC[NH+](C)C)c12.O=C([O-])C(F)(F)F
InChIInChI=1S/C21H34N2O5.C2HF3O2/c1-23(2)8-7-18-17-22-19-5-4-6-20(21(18)19)28-16-15-27-14-13-26-12-11-25-10-9-24-3;3-2(4,5)1(6)7/h4-6,17,22H,7-16H2,1-3H3;(H,6,7)
InChIKeyIBKZFEIJWBSGQI-UHFFFAOYSA-N
XLogP0.23
TPSA106.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.53
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl-[2-(4-phosphonooxy-1H-indol-3-yl)ethyl]azanium
CID 160527949
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
2-[4-[(2S)-2-amino-2-cyclopropylacetyl]oxy-1H-indol-3-yl]ethyl-dimethylazanium
CID 169186156
2-[4-(benzyldisulfanyl)carbonyloxy-1H-indol-3-yl]ethyl-dimethylazanium
CID 176800426
2-[4-[hydroxy(phenylmethoxy)phosphoryl]oxy-1H-indol-3-yl]ethyl-dimethylazanium
CID 147653836
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-methoxyethoxymethylsulfanylformate
CID 168853125
2-(4-ethoxy-1H-indol-3-yl)acetic acid
CID 45094545
2-(4-phenylmethoxy-1H-indol-3-yl)ethyl N-(2,2,2-trifluoroethyl)carbamate
CID 166732587
4-ethoxy-3-ethyl-1H-indole
CID 171816854
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 3-[3-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-2,2-dimethyl-3-oxopropoxy]-2,2-dimethylpropanoate
CID 176651426
N-(2-methoxyethyl)-N-methyl-2-[4-(thiophen-3-ylmethoxy)-1H-indol-3-yl]ethanamine
CID 178015048

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1H-indol-3-yl]ethyl-dimethylazanium;2,2,2-trifluoroacetate?
The IUPAC name of 2-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1H-indol-3-yl]ethyl-dimethylazanium;2,2,2-trifluoroacetate (CID 166128427) is 2-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1H-indol-3-yl]ethyl-dimethylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1H-indol-3-yl]ethyl-dimethylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for 2-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1H-indol-3-yl]ethyl-dimethylazanium;2,2,2-trifluoroacetate is COCCOCCOCCOCCOc1cccc2[nH]cc(CC[NH+](C)C)c12.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1H-indol-3-yl]ethyl-dimethylazanium;2,2,2-trifluoroacetate?
The InChIKey is IBKZFEIJWBSGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O5.C2HF3O2/c1-23(2)8-7-18-17-22-19-5-4-6-20(21(18)19)28-16-15-27-14-13-26-12-11-25-10-9-24-3;3-2(4,5)1(6)7/h4-6,17,22H,7-16H2,1-3H3;(H,6,7).
What are the key properties of 2-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1H-indol-3-yl]ethyl-dimethylazanium;2,2,2-trifluoroacetate?
2-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1H-indol-3-yl]ethyl-dimethylazanium;2,2,2-trifluoroacetate has a molecular weight of 508.53 g/mol, XLogP of 0.23, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1H-indol-3-yl]ethyl-dimethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 166128427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).