3-ethyl-1H-indol-5-ol;tetrabutylazanium;fluoride;hydrate

C26H49FN2O2 — CID 158587941

IUPAC3-ethyl-1H-indol-5-ol;tetrabutylazanium;fluoride;hydrate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCc1c[nH]c2ccc(O)cc12.O.[F-]
InChIInChI=1S/C16H36N.C10H11NO.FH.H2O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2-7-6-11-10-4-3-8(12)5-9(7)10;;/h5-16H2,1-4H3;3-6,11-12H,2H2,1H3;1H;1H2/q+1;;;/p-1
InChIKeyHUBHPYHIEJFLME-UHFFFAOYSA-M
MW440.69 g/mol
LogP3.62
Rot. Bonds13

About 3-ethyl-1H-indol-5-ol;tetrabutylazanium;fluoride;hydrate

3-ethyl-1H-indol-5-ol;tetrabutylazanium;fluoride;hydrate (PubChem CID 158587941) has the molecular formula C26H49FN2O2 and a molecular weight of 440.69 g/mol. Its IUPAC name is 3-ethyl-1H-indol-5-ol;tetrabutylazanium;fluoride;hydrate.

Molecular Properties

Compound Name3-ethyl-1H-indol-5-ol;tetrabutylazanium;fluoride;hydrate
PubChem CID158587941
Molecular FormulaC26H49FN2O2
Molecular Weight440.69 g/mol
Exact Mass440.38
IUPAC Name3-ethyl-1H-indol-5-ol;tetrabutylazanium;fluoride;hydrate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCc1c[nH]c2ccc(O)cc12.O.[F-]
InChIInChI=1S/C16H36N.C10H11NO.FH.H2O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2-7-6-11-10-4-3-8(12)5-9(7)10;;/h5-16H2,1-4H3;3-6,11-12H,2H2,1H3;1H;1H2/q+1;;;/p-1
InChIKeyHUBHPYHIEJFLME-UHFFFAOYSA-M
XLogP3.62
TPSA67.52 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.69
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(5-hydroxy-1H-indol-3-yl)ethyl-tripropylazanium;iodide;hydrate
CID 170646984
3-propyl-1H-indol-5-ol
CID 15366338
3-[(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol
CID 15949127
(6Z,9Z,12Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]octadeca-6,9,12-trienamide
CID 24749163
(9Z,12Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]octadeca-9,12-dienamide
CID 24749267
N-[1-(2-hexanoylhydrazinyl)-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
CID 174968046
(5E,8E,11E,14E)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]icosa-5,8,11,14-tetraenamide
CID 14420957
(2-butoxy-2-oxoethyl) (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate
CID 13117392
3-(2-amino-1,2-ditritioethyl)-1H-indol-5-ol
CID 53317992
3-[(5-bromo-1H-indol-3-yl)methyl]-1H-indol-5-ol
CID 164522928
3-ethyl-1H-indole-5-carboxylic acid
CID 70338709
3-prop-2-enyl-1H-indol-5-ol
CID 24746176

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1H-indol-5-ol;tetrabutylazanium;fluoride;hydrate?
The IUPAC name of 3-ethyl-1H-indol-5-ol;tetrabutylazanium;fluoride;hydrate (CID 158587941) is 3-ethyl-1H-indol-5-ol;tetrabutylazanium;fluoride;hydrate.
What is the SMILES notation for 3-ethyl-1H-indol-5-ol;tetrabutylazanium;fluoride;hydrate?
The canonical SMILES for 3-ethyl-1H-indol-5-ol;tetrabutylazanium;fluoride;hydrate is CCCC[N+](CCCC)(CCCC)CCCC.CCc1c[nH]c2ccc(O)cc12.O.[F-].
What is the InChIKey of 3-ethyl-1H-indol-5-ol;tetrabutylazanium;fluoride;hydrate?
The InChIKey is HUBHPYHIEJFLME-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C10H11NO.FH.H2O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2-7-6-11-10-4-3-8(12)5-9(7)10;;/h5-16H2,1-4H3;3-6,11-12H,2H2,1H3;1H;1H2/q+1;;;/p-1.
What are the key properties of 3-ethyl-1H-indol-5-ol;tetrabutylazanium;fluoride;hydrate?
3-ethyl-1H-indol-5-ol;tetrabutylazanium;fluoride;hydrate has a molecular weight of 440.69 g/mol, XLogP of 3.62, 13 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1H-indol-5-ol;tetrabutylazanium;fluoride;hydrate is sourced from PubChem (CID 158587941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).