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

C19H26N2O4 — CID 169222294

IUPAC4-[[3-[2-[ethyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-4-oxobutanoic acid
SMILESCCN(CCc1c[nH]c2cccc(OC(=O)CCC(=O)O)c12)C(C)C
InChIInChI=1S/C19H26N2O4/c1-4-21(13(2)3)11-10-14-12-20-15-6-5-7-16(19(14)15)25-18(24)9-8-17(22)23/h5-7,12-13,20H,4,8-11H2,1-3H3,(H,22,23)
InChIKeyHFPBOTMKNUDHBG-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.21
Rot. Bonds9

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

4-[[3-[2-[ethyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-4-oxobutanoic acid (PubChem CID 169222294) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 4-[[3-[2-[ethyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-[2-[ethyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-4-oxobutanoic acid
PubChem CID169222294
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name4-[[3-[2-[ethyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-4-oxobutanoic acid
SMILESCCN(CCc1c[nH]c2cccc(OC(=O)CCC(=O)O)c12)C(C)C
InChIInChI=1S/C19H26N2O4/c1-4-21(13(2)3)11-10-14-12-20-15-6-5-7-16(19(14)15)25-18(24)9-8-17(22)23/h5-7,12-13,20H,4,8-11H2,1-3H3,(H,22,23)
InChIKeyHFPBOTMKNUDHBG-UHFFFAOYSA-N
XLogP3.21
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 4-[[3-[2-[ethyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl]oxy]-3-oxopropanoic acid
CID 169222515
[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl] tetradecanoate
CID 163393164
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-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl] hexanoate
CID 177196026
(E)-4-[[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-4-oxobut-2-enoic acid
CID 162510635
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2R)-2,3-dimethylbutanoate
CID 176651518
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-aminoacetate
CID 162733971
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
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 4-[[3-[2-[ethyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-[2-[ethyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-4-oxobutanoic acid (CID 169222294) is 4-[[3-[2-[ethyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-[2-[ethyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-[2-[ethyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-4-oxobutanoic acid is CCN(CCc1c[nH]c2cccc(OC(=O)CCC(=O)O)c12)C(C)C.
What is the InChIKey of 4-[[3-[2-[ethyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-4-oxobutanoic acid?
The InChIKey is HFPBOTMKNUDHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-4-21(13(2)3)11-10-14-12-20-15-6-5-7-16(19(14)15)25-18(24)9-8-17(22)23/h5-7,12-13,20H,4,8-11H2,1-3H3,(H,22,23).
What are the key properties of 4-[[3-[2-[ethyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-4-oxobutanoic acid?
4-[[3-[2-[ethyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-4-oxobutanoic acid has a molecular weight of 346.43 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-[ethyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 169222294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).