[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl] hexanoate

C19H28N2O2 — CID 177196026

IUPAC[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl] hexanoate
SMILESCCCCCC(=O)Oc1cccc2[nH]cc(CCN(C)CC)c12
InChIInChI=1S/C19H28N2O2/c1-4-6-7-11-18(22)23-17-10-8-9-16-19(17)15(14-20-16)12-13-21(3)5-2/h8-10,14,20H,4-7,11-13H2,1-3H3
InChIKeyOFCVKXNQBXRFBE-UHFFFAOYSA-N
MW316.45 g/mol
LogP4.15
Rot. Bonds9

About [3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl] hexanoate

[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl] hexanoate (PubChem CID 177196026) has the molecular formula C19H28N2O2 and a molecular weight of 316.45 g/mol. Its IUPAC name is [3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl] hexanoate.

Molecular Properties

Compound Name[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl] hexanoate
PubChem CID177196026
Molecular FormulaC19H28N2O2
Molecular Weight316.45 g/mol
Exact Mass316.22
IUPAC Name[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl] hexanoate
SMILESCCCCCC(=O)Oc1cccc2[nH]cc(CCN(C)CC)c12
InChIInChI=1S/C19H28N2O2/c1-4-6-7-11-18(22)23-17-10-8-9-16-19(17)15(14-20-16)12-13-21(3)5-2/h8-10,14,20H,4-7,11-13H2,1-3H3
InChIKeyOFCVKXNQBXRFBE-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl] tetradecanoate
CID 163393164
3-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl]oxy]-3-oxopropanoic acid
CID 169222515
6-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-6-oxohexanoic acid
CID 169222299
[3-[2-(diethylamino)ethyl]-1H-indol-4-yl] butanoate
CID 169222315
6-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-7-yl]oxy]-6-oxohexanoic acid
CID 169222144
4-[[3-[2-[ethyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-4-oxobutanoic acid
CID 169222294
[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
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
[2-chloro-3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] hexanoate
CID 162478154
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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl] hexanoate?
The IUPAC name of [3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl] hexanoate (CID 177196026) is [3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl] hexanoate.
What is the SMILES notation for [3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl] hexanoate?
The canonical SMILES for [3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl] hexanoate is CCCCCC(=O)Oc1cccc2[nH]cc(CCN(C)CC)c12.
What is the InChIKey of [3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl] hexanoate?
The InChIKey is OFCVKXNQBXRFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-4-6-7-11-18(22)23-17-10-8-9-16-19(17)15(14-20-16)12-13-21(3)5-2/h8-10,14,20H,4-7,11-13H2,1-3H3.
What are the key properties of [3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl] hexanoate?
[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl] hexanoate 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(methyl)amino]ethyl]-1H-indol-4-yl] hexanoate is sourced from PubChem (CID 177196026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).