[3-[2-[ethyl(propyl)amino]ethyl]-1H-indol-6-yl] butanoate

C19H28N2O2 — CID 169222076

IUPAC[3-[2-[ethyl(propyl)amino]ethyl]-1H-indol-6-yl] butanoate
SMILESCCCC(=O)Oc1ccc2c(CCN(CC)CCC)c[nH]c2c1
InChIInChI=1S/C19H28N2O2/c1-4-7-19(22)23-16-8-9-17-15(14-20-18(17)13-16)10-12-21(6-3)11-5-2/h8-9,13-14,20H,4-7,10-12H2,1-3H3
InChIKeyUBEDVPSGOVEIOS-UHFFFAOYSA-N
MW316.45 g/mol
LogP4.15
Rot. Bonds9

About [3-[2-[ethyl(propyl)amino]ethyl]-1H-indol-6-yl] butanoate

[3-[2-[ethyl(propyl)amino]ethyl]-1H-indol-6-yl] butanoate (PubChem CID 169222076) has the molecular formula C19H28N2O2 and a molecular weight of 316.45 g/mol. Its IUPAC name is [3-[2-[ethyl(propyl)amino]ethyl]-1H-indol-6-yl] butanoate.

Molecular Properties

Compound Name[3-[2-[ethyl(propyl)amino]ethyl]-1H-indol-6-yl] butanoate
PubChem CID169222076
Molecular FormulaC19H28N2O2
Molecular Weight316.45 g/mol
Exact Mass316.22
IUPAC Name[3-[2-[ethyl(propyl)amino]ethyl]-1H-indol-6-yl] butanoate
SMILESCCCC(=O)Oc1ccc2c(CCN(CC)CCC)c[nH]c2c1
InChIInChI=1S/C19H28N2O2/c1-4-7-19(22)23-16-8-9-17-15(14-20-18(17)13-16)10-12-21(6-3)11-5-2/h8-9,13-14,20H,4-7,10-12H2,1-3H3
InChIKeyUBEDVPSGOVEIOS-UHFFFAOYSA-N
XLogP4.15
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 54.15
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

[3-[2-(dipropylamino)ethyl]-1H-indol-6-yl] propanoate
CID 170558359
5-[[3-[2-(dipropylamino)ethyl]-1H-indol-5-yl]oxy]-5-oxopentanoic acid
CID 169222605
4-[[3-[2-[bis(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-4-oxobutanoic acid
CID 169222568
4-[[3-[2-[ethyl(prop-2-enyl)amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid
CID 169222564
[3-[2-(diethylamino)ethyl]-1H-indol-4-yl] butanoate
CID 169222315
2-[[3-[2-[ethyl(propyl)amino]ethyl]-1H-indol-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 169222368
5-[[3-[2-[methyl(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-5-oxopentanoic acid
CID 169222343
[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-5-yl] propanoate
CID 169222529
4-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid
CID 169222132
3-[[3-[2-[methyl(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-3-oxopropanoic acid
CID 169222205
N-ethyl-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propan-1-amine
CID 156836218
[3-[2-[ethyl(propyl)amino]ethyl]-1-[2-[2-(6-phosphonooxy-1H-indol-3-yl)ethyl-propylamino]ethyl]indol-4-yl] dihydrogen phosphate
CID 167175493

Frequently Asked Questions

What is the IUPAC name of [3-[2-[ethyl(propyl)amino]ethyl]-1H-indol-6-yl] butanoate?
The IUPAC name of [3-[2-[ethyl(propyl)amino]ethyl]-1H-indol-6-yl] butanoate (CID 169222076) is [3-[2-[ethyl(propyl)amino]ethyl]-1H-indol-6-yl] butanoate.
What is the SMILES notation for [3-[2-[ethyl(propyl)amino]ethyl]-1H-indol-6-yl] butanoate?
The canonical SMILES for [3-[2-[ethyl(propyl)amino]ethyl]-1H-indol-6-yl] butanoate is CCCC(=O)Oc1ccc2c(CCN(CC)CCC)c[nH]c2c1.
What is the InChIKey of [3-[2-[ethyl(propyl)amino]ethyl]-1H-indol-6-yl] butanoate?
The InChIKey is UBEDVPSGOVEIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-4-7-19(22)23-16-8-9-17-15(14-20-18(17)13-16)10-12-21(6-3)11-5-2/h8-9,13-14,20H,4-7,10-12H2,1-3H3.
What are the key properties of [3-[2-[ethyl(propyl)amino]ethyl]-1H-indol-6-yl] butanoate?
[3-[2-[ethyl(propyl)amino]ethyl]-1H-indol-6-yl] butanoate has a molecular weight of 316.45 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[ethyl(propyl)amino]ethyl]-1H-indol-6-yl] butanoate is sourced from PubChem (CID 169222076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).