2-(5-hydroxy-1H-indol-3-yl)ethyl-tripropylazanium;iodide;hydrate

C19H33IN2O2 — CID 170646984

IUPAC2-(5-hydroxy-1H-indol-3-yl)ethyl-tripropylazanium;iodide;hydrate
SMILESCCC[N+](CCC)(CCC)CCc1c[nH]c2ccc(O)cc12.O.[I-]
InChIInChI=1S/C19H30N2O.HI.H2O/c1-4-10-21(11-5-2,12-6-3)13-9-16-15-20-19-8-7-17(22)14-18(16)19;;/h7-8,14-15,20H,4-6,9-13H2,1-3H3;1H;1H2
InChIKeyCNXUPJNRLURERZ-UHFFFAOYSA-N
MW448.39 g/mol
LogP0.64
Rot. Bonds9

About 2-(5-hydroxy-1H-indol-3-yl)ethyl-tripropylazanium;iodide;hydrate

2-(5-hydroxy-1H-indol-3-yl)ethyl-tripropylazanium;iodide;hydrate (PubChem CID 170646984) has the molecular formula C19H33IN2O2 and a molecular weight of 448.39 g/mol. Its IUPAC name is 2-(5-hydroxy-1H-indol-3-yl)ethyl-tripropylazanium;iodide;hydrate.

Molecular Properties

Compound Name2-(5-hydroxy-1H-indol-3-yl)ethyl-tripropylazanium;iodide;hydrate
PubChem CID170646984
Molecular FormulaC19H33IN2O2
Molecular Weight448.39 g/mol
Exact Mass448.16
IUPAC Name2-(5-hydroxy-1H-indol-3-yl)ethyl-tripropylazanium;iodide;hydrate
SMILESCCC[N+](CCC)(CCC)CCc1c[nH]c2ccc(O)cc12.O.[I-]
InChIInChI=1S/C19H30N2O.HI.H2O/c1-4-10-21(11-5-2,12-6-3)13-9-16-15-20-19-8-7-17(22)14-18(16)19;;/h7-8,14-15,20H,4-6,9-13H2,1-3H3;1H;1H2
InChIKeyCNXUPJNRLURERZ-UHFFFAOYSA-N
XLogP0.64
TPSA67.52 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-propyl-1H-indol-5-ol
CID 15366338
3-ethyl-1H-indol-5-ol;tetrabutylazanium;fluoride;hydrate
CID 158587941
3-[(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol
CID 15949127
3-[2-(dimethylamino)ethyl]-1H-indol-5-ol;hydrobromide
CID 171764243
triethyl-[2-(5-fluoro-1H-indol-3-yl)ethyl]azanium
CID 170545416
3-(5-hydroxy-1H-indol-3-yl)propanoic acid;hydrochloride
CID 142678890
3-(2-aminoethyl)-1H-indol-5-ol;sulfamide
CID 67549652
3-[(5-bromo-1H-indol-3-yl)methyl]-1H-indol-5-ol
CID 164522928
3-(2-amino-1,2-ditritioethyl)-1H-indol-5-ol
CID 53317992
3-prop-2-enyl-1H-indol-5-ol
CID 24746176
2-[2-(5-hydroxy-1H-indol-3-yl)ethyliminomethyl]benzene-1,3-diol
CID 135581382
(6Z,9Z,12Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]octadeca-6,9,12-trienamide
CID 24749163

Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxy-1H-indol-3-yl)ethyl-tripropylazanium;iodide;hydrate?
The IUPAC name of 2-(5-hydroxy-1H-indol-3-yl)ethyl-tripropylazanium;iodide;hydrate (CID 170646984) is 2-(5-hydroxy-1H-indol-3-yl)ethyl-tripropylazanium;iodide;hydrate.
What is the SMILES notation for 2-(5-hydroxy-1H-indol-3-yl)ethyl-tripropylazanium;iodide;hydrate?
The canonical SMILES for 2-(5-hydroxy-1H-indol-3-yl)ethyl-tripropylazanium;iodide;hydrate is CCC[N+](CCC)(CCC)CCc1c[nH]c2ccc(O)cc12.O.[I-].
What is the InChIKey of 2-(5-hydroxy-1H-indol-3-yl)ethyl-tripropylazanium;iodide;hydrate?
The InChIKey is CNXUPJNRLURERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O.HI.H2O/c1-4-10-21(11-5-2,12-6-3)13-9-16-15-20-19-8-7-17(22)14-18(16)19;;/h7-8,14-15,20H,4-6,9-13H2,1-3H3;1H;1H2.
What are the key properties of 2-(5-hydroxy-1H-indol-3-yl)ethyl-tripropylazanium;iodide;hydrate?
2-(5-hydroxy-1H-indol-3-yl)ethyl-tripropylazanium;iodide;hydrate has a molecular weight of 448.39 g/mol, XLogP of 0.64, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxy-1H-indol-3-yl)ethyl-tripropylazanium;iodide;hydrate is sourced from PubChem (CID 170646984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).