[3-(2-aminoethyl)-1H-indol-5-yl] hexanoate;hydrochloride

C16H23ClN2O2 — CID 67642487

IUPAC[3-(2-aminoethyl)-1H-indol-5-yl] hexanoate;hydrochloride
SMILESCCCCCC(=O)Oc1ccc2[nH]cc(CCN)c2c1.Cl
InChIInChI=1S/C16H22N2O2.ClH/c1-2-3-4-5-16(19)20-13-6-7-15-14(10-13)12(8-9-17)11-18-15;/h6-7,10-11,18H,2-5,8-9,17H2,1H3;1H
InChIKeyABNBZOSEBBLQTJ-UHFFFAOYSA-N
MW310.83 g/mol
LogP3.58
Rot. Bonds7

About [3-(2-aminoethyl)-1H-indol-5-yl] hexanoate;hydrochloride

[3-(2-aminoethyl)-1H-indol-5-yl] hexanoate;hydrochloride (PubChem CID 67642487) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.83 g/mol. Its IUPAC name is [3-(2-aminoethyl)-1H-indol-5-yl] hexanoate;hydrochloride.

Molecular Properties

Compound Name[3-(2-aminoethyl)-1H-indol-5-yl] hexanoate;hydrochloride
PubChem CID67642487
Molecular FormulaC16H23ClN2O2
Molecular Weight310.83 g/mol
Exact Mass310.14
IUPAC Name[3-(2-aminoethyl)-1H-indol-5-yl] hexanoate;hydrochloride
SMILESCCCCCC(=O)Oc1ccc2[nH]cc(CCN)c2c1.Cl
InChIInChI=1S/C16H22N2O2.ClH/c1-2-3-4-5-16(19)20-13-6-7-15-14(10-13)12(8-9-17)11-18-15;/h6-7,10-11,18H,2-5,8-9,17H2,1H3;1H
InChIKeyABNBZOSEBBLQTJ-UHFFFAOYSA-N
XLogP3.58
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis[3-(2-aminoethyl)-1H-indol-5-yl] hexanedioate
CID 57477029
[3-(2-aminoethyl)-1H-indol-5-yl] 5-oxohexanoate
CID 66807359
2-(5-octoxy-1H-indol-3-yl)ethanamine
CID 10613373
2-(5-pentoxy-1H-indol-3-yl)ethanamine
CID 10848041
5-O-[3-[2-(icosanoylamino)ethyl]-1H-indol-5-yl] 1-O-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethylperoxy)ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethyl] pentanedioate
CID 172994497
4-[[3-[2-[[(E)-icos-13-enoyl]amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid
CID 143884111
2-[5-(4-azaniumylbutanoyloxy)-1H-indol-3-yl]ethylazanium dichloride
CID 44662761
5-[[3-[2-(dipropylamino)ethyl]-1H-indol-5-yl]oxy]-5-oxopentanoic acid
CID 169222605
ethyl 4-(5-ethoxycarbonyloxy-1H-indol-3-yl)butanoate
CID 158377062
bis[3-(2-aminoethyl)-1H-indol-5-yl] benzene-1,3-dicarboxylate;dihydrochloride
CID 44783815
6-hydroxy-6-oxohexanoate;2-(5-propanoyloxy-1H-indol-3-yl)ethylazanium
CID 29712
6-[[3-[2-[bis(prop-2-enyl)amino]ethyl]-1H-indol-5-yl]oxy]-6-oxohexanoic acid
CID 169222262

Frequently Asked Questions

What is the IUPAC name of [3-(2-aminoethyl)-1H-indol-5-yl] hexanoate;hydrochloride?
The IUPAC name of [3-(2-aminoethyl)-1H-indol-5-yl] hexanoate;hydrochloride (CID 67642487) is [3-(2-aminoethyl)-1H-indol-5-yl] hexanoate;hydrochloride.
What is the SMILES notation for [3-(2-aminoethyl)-1H-indol-5-yl] hexanoate;hydrochloride?
The canonical SMILES for [3-(2-aminoethyl)-1H-indol-5-yl] hexanoate;hydrochloride is CCCCCC(=O)Oc1ccc2[nH]cc(CCN)c2c1.Cl.
What is the InChIKey of [3-(2-aminoethyl)-1H-indol-5-yl] hexanoate;hydrochloride?
The InChIKey is ABNBZOSEBBLQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2.ClH/c1-2-3-4-5-16(19)20-13-6-7-15-14(10-13)12(8-9-17)11-18-15;/h6-7,10-11,18H,2-5,8-9,17H2,1H3;1H.
What are the key properties of [3-(2-aminoethyl)-1H-indol-5-yl] hexanoate;hydrochloride?
[3-(2-aminoethyl)-1H-indol-5-yl] hexanoate;hydrochloride has a molecular weight of 310.83 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoethyl)-1H-indol-5-yl] hexanoate;hydrochloride is sourced from PubChem (CID 67642487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).