[3-[2-(diethylamino)ethyl]-1H-indol-4-yl] acetate

C16H22N2O2 — CID 24801867

IUPAC[3-[2-(diethylamino)ethyl]-1H-indol-4-yl] acetate
SMILESCCN(CC)CCc1c[nH]c2cccc(OC(C)=O)c12
InChIInChI=1S/C16H22N2O2/c1-4-18(5-2)10-9-13-11-17-14-7-6-8-15(16(13)14)20-12(3)19/h6-8,11,17H,4-5,9-10H2,1-3H3
InChIKeyWYEVVQJLTXBMPM-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.98
Rot. Bonds6

About [3-[2-(diethylamino)ethyl]-1H-indol-4-yl] acetate

[3-[2-(diethylamino)ethyl]-1H-indol-4-yl] acetate (PubChem CID 24801867) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is [3-[2-(diethylamino)ethyl]-1H-indol-4-yl] acetate.

Molecular Properties

Compound Name[3-[2-(diethylamino)ethyl]-1H-indol-4-yl] acetate
PubChem CID24801867
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name[3-[2-(diethylamino)ethyl]-1H-indol-4-yl] acetate
SMILESCCN(CC)CCc1c[nH]c2cccc(OC(C)=O)c12
InChIInChI=1S/C16H22N2O2/c1-4-18(5-2)10-9-13-11-17-14-7-6-8-15(16(13)14)20-12(3)19/h6-8,11,17H,4-5,9-10H2,1-3H3
InChIKeyWYEVVQJLTXBMPM-UHFFFAOYSA-N
XLogP2.98
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(diethylamino)ethyl]-1H-indol-4-yl] acetate?
The IUPAC name of [3-[2-(diethylamino)ethyl]-1H-indol-4-yl] acetate (CID 24801867) is [3-[2-(diethylamino)ethyl]-1H-indol-4-yl] acetate.
What is the SMILES notation for [3-[2-(diethylamino)ethyl]-1H-indol-4-yl] acetate?
The canonical SMILES for [3-[2-(diethylamino)ethyl]-1H-indol-4-yl] acetate is CCN(CC)CCc1c[nH]c2cccc(OC(C)=O)c12.
What is the InChIKey of [3-[2-(diethylamino)ethyl]-1H-indol-4-yl] acetate?
The InChIKey is WYEVVQJLTXBMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-4-18(5-2)10-9-13-11-17-14-7-6-8-15(16(13)14)20-12(3)19/h6-8,11,17H,4-5,9-10H2,1-3H3.
What are the key properties of [3-[2-(diethylamino)ethyl]-1H-indol-4-yl] acetate?
[3-[2-(diethylamino)ethyl]-1H-indol-4-yl] acetate has a molecular weight of 274.36 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(diethylamino)ethyl]-1H-indol-4-yl] acetate is sourced from PubChem (CID 24801867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).