6-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-6-oxohexanoic acid

C20H28N2O4 — CID 169222299

IUPAC6-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-6-oxohexanoic acid
SMILESCCN(CC)CCc1c[nH]c2cccc(OC(=O)CCCCC(=O)O)c12
InChIInChI=1S/C20H28N2O4/c1-3-22(4-2)13-12-15-14-21-16-8-7-9-17(20(15)16)26-19(25)11-6-5-10-18(23)24/h7-9,14,21H,3-6,10-13H2,1-2H3,(H,23,24)
InChIKeyAJQYYZJYJIBPPK-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.60
Rot. Bonds11

About 6-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-6-oxohexanoic acid

6-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-6-oxohexanoic acid (PubChem CID 169222299) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 6-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-6-oxohexanoic acid
PubChem CID169222299
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name6-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-6-oxohexanoic acid
SMILESCCN(CC)CCc1c[nH]c2cccc(OC(=O)CCCCC(=O)O)c12
InChIInChI=1S/C20H28N2O4/c1-3-22(4-2)13-12-15-14-21-16-8-7-9-17(20(15)16)26-19(25)11-6-5-10-18(23)24/h7-9,14,21H,3-6,10-13H2,1-2H3,(H,23,24)
InChIKeyAJQYYZJYJIBPPK-UHFFFAOYSA-N
XLogP3.60
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(diethylamino)ethyl]-1H-indol-4-yl] butanoate
CID 169222315
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
4-[[3-[2-[ethyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-4-oxobutanoic acid
CID 169222294
[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl] hexanoate
CID 177196026
[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl] tetradecanoate
CID 163393164
4-[2-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-2-oxoethoxy]butanoic acid
CID 176651472
3-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl]oxy]-3-oxopropanoic acid
CID 169222515
6-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-7-yl]oxy]-6-oxohexanoic acid
CID 169222144
3-[2-(diethylamino)ethyl]-1H-indol-4-ol;hydrochloride
CID 165362448
[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
4-amino-5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid
CID 176651471

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-6-oxohexanoic acid?
The IUPAC name of 6-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-6-oxohexanoic acid (CID 169222299) is 6-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-6-oxohexanoic acid.
What is the SMILES notation for 6-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-6-oxohexanoic acid?
The canonical SMILES for 6-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-6-oxohexanoic acid is CCN(CC)CCc1c[nH]c2cccc(OC(=O)CCCCC(=O)O)c12.
What is the InChIKey of 6-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-6-oxohexanoic acid?
The InChIKey is AJQYYZJYJIBPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-3-22(4-2)13-12-15-14-21-16-8-7-9-17(20(15)16)26-19(25)11-6-5-10-18(23)24/h7-9,14,21H,3-6,10-13H2,1-2H3,(H,23,24).
What are the key properties of 6-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-6-oxohexanoic acid?
6-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-6-oxohexanoic acid has a molecular weight of 360.45 g/mol, XLogP of 3.60, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-6-oxohexanoic acid is sourced from PubChem (CID 169222299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).