3-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl]oxy]-3-oxopropanoic acid

C16H20N2O4 — CID 169222515

IUPAC3-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl]oxy]-3-oxopropanoic acid
SMILESCCN(C)CCc1c[nH]c2cccc(OC(=O)CC(=O)O)c12
InChIInChI=1S/C16H20N2O4/c1-3-18(2)8-7-11-10-17-12-5-4-6-13(16(11)12)22-15(21)9-14(19)20/h4-6,10,17H,3,7-9H2,1-2H3,(H,19,20)
InChIKeyQWJOPYSRFCRAFS-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.04
Rot. Bonds7

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

3-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl]oxy]-3-oxopropanoic acid (PubChem CID 169222515) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 3-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl]oxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl]oxy]-3-oxopropanoic acid
PubChem CID169222515
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name3-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl]oxy]-3-oxopropanoic acid
SMILESCCN(C)CCc1c[nH]c2cccc(OC(=O)CC(=O)O)c12
InChIInChI=1S/C16H20N2O4/c1-3-18(2)8-7-11-10-17-12-5-4-6-13(16(11)12)22-15(21)9-14(19)20/h4-6,10,17H,3,7-9H2,1-2H3,(H,19,20)
InChIKeyQWJOPYSRFCRAFS-UHFFFAOYSA-N
XLogP2.04
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[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
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
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-aminoacetate
CID 162733971
2-[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl]ethyl hydrogen carbonate
CID 175425600
6-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-7-yl]oxy]-6-oxohexanoic acid
CID 169222144
bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2,3-dihydroxybutanedioate
CID 175530702
tris[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (Z)-prop-1-ene-1,2,3-tricarboxylate
CID 176651480
4-[2-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-2-oxoethoxy]butanoic acid
CID 176651472
[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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl]oxy]-3-oxopropanoic acid?
The IUPAC name of 3-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl]oxy]-3-oxopropanoic acid (CID 169222515) is 3-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl]oxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl]oxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl]oxy]-3-oxopropanoic acid is CCN(C)CCc1c[nH]c2cccc(OC(=O)CC(=O)O)c12.
What is the InChIKey of 3-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl]oxy]-3-oxopropanoic acid?
The InChIKey is QWJOPYSRFCRAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-3-18(2)8-7-11-10-17-12-5-4-6-13(16(11)12)22-15(21)9-14(19)20/h4-6,10,17H,3,7-9H2,1-2H3,(H,19,20).
What are the key properties of 3-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl]oxy]-3-oxopropanoic acid?
3-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl]oxy]-3-oxopropanoic acid has a molecular weight of 304.35 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl]oxy]-3-oxopropanoic acid is sourced from PubChem (CID 169222515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).