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

C18H26N2O2 — CID 169222315

IUPAC[3-[2-(diethylamino)ethyl]-1H-indol-4-yl] butanoate
SMILESCCCC(=O)Oc1cccc2[nH]cc(CCN(CC)CC)c12
InChIInChI=1S/C18H26N2O2/c1-4-8-17(21)22-16-10-7-9-15-18(16)14(13-19-15)11-12-20(5-2)6-3/h7,9-10,13,19H,4-6,8,11-12H2,1-3H3
InChIKeyHGDQCTJITUSBSP-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.76
Rot. Bonds8

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

[3-[2-(diethylamino)ethyl]-1H-indol-4-yl] butanoate (PubChem CID 169222315) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is [3-[2-(diethylamino)ethyl]-1H-indol-4-yl] butanoate.

Molecular Properties

Compound Name[3-[2-(diethylamino)ethyl]-1H-indol-4-yl] butanoate
PubChem CID169222315
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name[3-[2-(diethylamino)ethyl]-1H-indol-4-yl] butanoate
SMILESCCCC(=O)Oc1cccc2[nH]cc(CCN(CC)CC)c12
InChIInChI=1S/C18H26N2O2/c1-4-8-17(21)22-16-10-7-9-15-18(16)14(13-19-15)11-12-20(5-2)6-3/h7,9-10,13,19H,4-6,8,11-12H2,1-3H3
InChIKeyHGDQCTJITUSBSP-UHFFFAOYSA-N
XLogP3.76
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-6-oxohexanoic acid
CID 169222299
[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl] hexanoate
CID 177196026
4-[[3-[2-[ethyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-4-oxobutanoic acid
CID 169222294
[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl] tetradecanoate
CID 163393164
5-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid
CID 164968602
3-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl]oxy]-3-oxopropanoic acid
CID 169222515
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-aminoacetate
CID 162733971
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate
CID 167476981
3-[2-(diethylamino)ethyl]-1H-indol-4-ol;hydrochloride
CID 165362448
bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2,3-dihydroxybutanedioate
CID 175530702
bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2S)-2-hydroxybutanedioate
CID 175530701
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] propylsulfanylformate
CID 170212216

Frequently Asked Questions

What is the IUPAC name of [3-[2-(diethylamino)ethyl]-1H-indol-4-yl] butanoate?
The IUPAC name of [3-[2-(diethylamino)ethyl]-1H-indol-4-yl] butanoate (CID 169222315) is [3-[2-(diethylamino)ethyl]-1H-indol-4-yl] butanoate.
What is the SMILES notation for [3-[2-(diethylamino)ethyl]-1H-indol-4-yl] butanoate?
The canonical SMILES for [3-[2-(diethylamino)ethyl]-1H-indol-4-yl] butanoate is CCCC(=O)Oc1cccc2[nH]cc(CCN(CC)CC)c12.
What is the InChIKey of [3-[2-(diethylamino)ethyl]-1H-indol-4-yl] butanoate?
The InChIKey is HGDQCTJITUSBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-4-8-17(21)22-16-10-7-9-15-18(16)14(13-19-15)11-12-20(5-2)6-3/h7,9-10,13,19H,4-6,8,11-12H2,1-3H3.
What are the key properties of [3-[2-(diethylamino)ethyl]-1H-indol-4-yl] butanoate?
[3-[2-(diethylamino)ethyl]-1H-indol-4-yl] butanoate has a molecular weight of 302.42 g/mol, XLogP of 3.76, 8 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] butanoate is sourced from PubChem (CID 169222315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).