4-[2-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-2-oxoethoxy]butanoic acid

C18H24N2O5 — CID 176651472

IUPAC4-[2-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-2-oxoethoxy]butanoic acid
SMILESCN(C)CCc1c[nH]c2cccc(OC(=O)COCCCC(=O)O)c12
InChIInChI=1S/C18H24N2O5/c1-20(2)9-8-13-11-19-14-5-3-6-15(18(13)14)25-17(23)12-24-10-4-7-16(21)22/h3,5-6,11,19H,4,7-10,12H2,1-2H3,(H,21,22)
InChIKeyXXLSAZPSBOCPOB-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.06
Rot. Bonds10

About 4-[2-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-2-oxoethoxy]butanoic acid

4-[2-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-2-oxoethoxy]butanoic acid (PubChem CID 176651472) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is 4-[2-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-2-oxoethoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-2-oxoethoxy]butanoic acid
PubChem CID176651472
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name4-[2-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-2-oxoethoxy]butanoic acid
SMILESCN(C)CCc1c[nH]c2cccc(OC(=O)COCCCC(=O)O)c12
InChIInChI=1S/C18H24N2O5/c1-20(2)9-8-13-11-19-14-5-3-6-15(18(13)14)25-17(23)12-24-10-4-7-16(21)22/h3,5-6,11,19H,4,7-10,12H2,1-2H3,(H,21,22)
InChIKeyXXLSAZPSBOCPOB-UHFFFAOYSA-N
XLogP2.06
TPSA91.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(dimethylamino)ethyl]-1H-indol-4-yl] 2-aminoacetate
CID 162733971
6-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-6-oxohexanoic acid
CID 169222299
4-amino-5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid
CID 176651471
bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2,3-dihydroxybutanedioate
CID 175530702
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-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 3-[3-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-2,2-dimethyl-3-oxopropoxy]-2,2-dimethylpropanoate
CID 176651426
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate
CID 167476981
bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2S)-2-hydroxybutanedioate
CID 175530701
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2R)-2,3-dimethylbutanoate
CID 176651518
tris[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (Z)-prop-1-ene-1,2,3-tricarboxylate
CID 176651480
3-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl]oxy]-3-oxopropanoic acid
CID 169222515
4-[[3-[2-[ethyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-4-oxobutanoic acid
CID 169222294

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-2-oxoethoxy]butanoic acid?
The IUPAC name of 4-[2-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-2-oxoethoxy]butanoic acid (CID 176651472) is 4-[2-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-2-oxoethoxy]butanoic acid.
What is the SMILES notation for 4-[2-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-2-oxoethoxy]butanoic acid?
The canonical SMILES for 4-[2-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-2-oxoethoxy]butanoic acid is CN(C)CCc1c[nH]c2cccc(OC(=O)COCCCC(=O)O)c12.
What is the InChIKey of 4-[2-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-2-oxoethoxy]butanoic acid?
The InChIKey is XXLSAZPSBOCPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-20(2)9-8-13-11-19-14-5-3-6-15(18(13)14)25-17(23)12-24-10-4-7-16(21)22/h3,5-6,11,19H,4,7-10,12H2,1-2H3,(H,21,22).
What are the key properties of 4-[2-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-2-oxoethoxy]butanoic acid?
4-[2-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-2-oxoethoxy]butanoic acid has a molecular weight of 348.40 g/mol, XLogP of 2.06, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-2-oxoethoxy]butanoic acid is sourced from PubChem (CID 176651472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).