4-[[3-[2-[bis(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-4-oxobutanoic acid

C20H24N2O4 — CID 169222568

IUPAC4-[[3-[2-[bis(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-4-oxobutanoic acid
SMILESC=CCN(CC=C)CCc1c[nH]c2cc(OC(=O)CCC(=O)O)ccc12
InChIInChI=1S/C20H24N2O4/c1-3-10-22(11-4-2)12-9-15-14-21-18-13-16(5-6-17(15)18)26-20(25)8-7-19(23)24/h3-6,13-14,21H,1-2,7-12H2,(H,23,24)
InChIKeyOTODAMLXXGAEBV-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.15
Rot. Bonds11

About 4-[[3-[2-[bis(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-4-oxobutanoic acid

4-[[3-[2-[bis(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-4-oxobutanoic acid (PubChem CID 169222568) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 4-[[3-[2-[bis(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-[2-[bis(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-4-oxobutanoic acid
PubChem CID169222568
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name4-[[3-[2-[bis(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-4-oxobutanoic acid
SMILESC=CCN(CC=C)CCc1c[nH]c2cc(OC(=O)CCC(=O)O)ccc12
InChIInChI=1S/C20H24N2O4/c1-3-10-22(11-4-2)12-9-15-14-21-18-13-16(5-6-17(15)18)26-20(25)8-7-19(23)24/h3-6,13-14,21H,1-2,7-12H2,(H,23,24)
InChIKeyOTODAMLXXGAEBV-UHFFFAOYSA-N
XLogP3.15
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[3-[2-[bis(prop-2-enyl)amino]ethyl]-1H-indol-6-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

4-[[3-[2-[ethyl(prop-2-enyl)amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid
CID 169222564
6-[[3-[2-[bis(prop-2-enyl)amino]ethyl]-1H-indol-5-yl]oxy]-6-oxohexanoic acid
CID 169222262
5-[[3-[2-[methyl(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-5-oxopentanoic acid
CID 169222343
3-[[3-[2-[methyl(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-3-oxopropanoic acid
CID 169222205
[3-[2-[ethyl(propyl)amino]ethyl]-1H-indol-6-yl] butanoate
CID 169222076
4-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid
CID 169222132
[3-[2-(dipropylamino)ethyl]-1H-indol-6-yl] propanoate
CID 170558359
5-[[3-[2-(dipropylamino)ethyl]-1H-indol-5-yl]oxy]-5-oxopentanoic acid
CID 169222605
6-[[3-[2-(dimethylamino)ethyl]-1H-indol-6-yl]oxy]hexanoic acid
CID 175491937
4-[[3-[2-[[(E)-icos-13-enoyl]amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid
CID 143884111
[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-5-yl] propanoate
CID 169222529
[3-[2-[fluoromethyl(prop-2-enyl)amino]ethyl]-1H-indol-4-yl] acetate
CID 167499904

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-[bis(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-[2-[bis(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-4-oxobutanoic acid (CID 169222568) is 4-[[3-[2-[bis(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-[2-[bis(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-[2-[bis(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-4-oxobutanoic acid is C=CCN(CC=C)CCc1c[nH]c2cc(OC(=O)CCC(=O)O)ccc12.
What is the InChIKey of 4-[[3-[2-[bis(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-4-oxobutanoic acid?
The InChIKey is OTODAMLXXGAEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-3-10-22(11-4-2)12-9-15-14-21-18-13-16(5-6-17(15)18)26-20(25)8-7-19(23)24/h3-6,13-14,21H,1-2,7-12H2,(H,23,24).
What are the key properties of 4-[[3-[2-[bis(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-4-oxobutanoic acid?
4-[[3-[2-[bis(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-4-oxobutanoic acid has a molecular weight of 356.42 g/mol, XLogP of 3.15, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-[bis(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 169222568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).