6-[[3-[2-[bis(prop-2-enyl)amino]ethyl]-1H-indol-5-yl]oxy]-6-oxohexanoic acid

C22H28N2O4 — CID 169222262

IUPAC6-[[3-[2-[bis(prop-2-enyl)amino]ethyl]-1H-indol-5-yl]oxy]-6-oxohexanoic acid
SMILESC=CCN(CC=C)CCc1c[nH]c2ccc(OC(=O)CCCCC(=O)O)cc12
InChIInChI=1S/C22H28N2O4/c1-3-12-24(13-4-2)14-11-17-16-23-20-10-9-18(15-19(17)20)28-22(27)8-6-5-7-21(25)26/h3-4,9-10,15-16,23H,1-2,5-8,11-14H2,(H,25,26)
InChIKeyXXNCZAOFBJFJGW-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.93
Rot. Bonds13

About 6-[[3-[2-[bis(prop-2-enyl)amino]ethyl]-1H-indol-5-yl]oxy]-6-oxohexanoic acid

6-[[3-[2-[bis(prop-2-enyl)amino]ethyl]-1H-indol-5-yl]oxy]-6-oxohexanoic acid (PubChem CID 169222262) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 6-[[3-[2-[bis(prop-2-enyl)amino]ethyl]-1H-indol-5-yl]oxy]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[[3-[2-[bis(prop-2-enyl)amino]ethyl]-1H-indol-5-yl]oxy]-6-oxohexanoic acid
PubChem CID169222262
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name6-[[3-[2-[bis(prop-2-enyl)amino]ethyl]-1H-indol-5-yl]oxy]-6-oxohexanoic acid
SMILESC=CCN(CC=C)CCc1c[nH]c2ccc(OC(=O)CCCCC(=O)O)cc12
InChIInChI=1S/C22H28N2O4/c1-3-12-24(13-4-2)14-11-17-16-23-20-10-9-18(15-19(17)20)28-22(27)8-6-5-7-21(25)26/h3-4,9-10,15-16,23H,1-2,5-8,11-14H2,(H,25,26)
InChIKeyXXNCZAOFBJFJGW-UHFFFAOYSA-N
XLogP3.93
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-[2-[ethyl(prop-2-enyl)amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid
CID 169222564
4-[[3-[2-[bis(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-4-oxobutanoic acid
CID 169222568
5-[[3-[2-(dipropylamino)ethyl]-1H-indol-5-yl]oxy]-5-oxopentanoic acid
CID 169222605
5-[[3-[2-[methyl(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-5-oxopentanoic acid
CID 169222343
bis[3-(2-aminoethyl)-1H-indol-5-yl] hexanedioate
CID 57477029
4-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid
CID 169222132
2-[5-(4-azaniumylbutanoyloxy)-1H-indol-3-yl]ethylazanium dichloride
CID 44662761
3-[[3-[2-[methyl(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-3-oxopropanoic acid
CID 169222205
[3-(2-aminoethyl)-1H-indol-5-yl] hexanoate;hydrochloride
CID 67642487
6-hydroxy-6-oxohexanoate;2-(5-propanoyloxy-1H-indol-3-yl)ethylazanium
CID 29712
4-[[3-[2-[[(E)-icos-13-enoyl]amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid
CID 143884111
[3-(2-aminoethyl)-1H-indol-5-yl] 5-oxohexanoate
CID 66807359

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[2-[bis(prop-2-enyl)amino]ethyl]-1H-indol-5-yl]oxy]-6-oxohexanoic acid?
The IUPAC name of 6-[[3-[2-[bis(prop-2-enyl)amino]ethyl]-1H-indol-5-yl]oxy]-6-oxohexanoic acid (CID 169222262) is 6-[[3-[2-[bis(prop-2-enyl)amino]ethyl]-1H-indol-5-yl]oxy]-6-oxohexanoic acid.
What is the SMILES notation for 6-[[3-[2-[bis(prop-2-enyl)amino]ethyl]-1H-indol-5-yl]oxy]-6-oxohexanoic acid?
The canonical SMILES for 6-[[3-[2-[bis(prop-2-enyl)amino]ethyl]-1H-indol-5-yl]oxy]-6-oxohexanoic acid is C=CCN(CC=C)CCc1c[nH]c2ccc(OC(=O)CCCCC(=O)O)cc12.
What is the InChIKey of 6-[[3-[2-[bis(prop-2-enyl)amino]ethyl]-1H-indol-5-yl]oxy]-6-oxohexanoic acid?
The InChIKey is XXNCZAOFBJFJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-3-12-24(13-4-2)14-11-17-16-23-20-10-9-18(15-19(17)20)28-22(27)8-6-5-7-21(25)26/h3-4,9-10,15-16,23H,1-2,5-8,11-14H2,(H,25,26).
What are the key properties of 6-[[3-[2-[bis(prop-2-enyl)amino]ethyl]-1H-indol-5-yl]oxy]-6-oxohexanoic acid?
6-[[3-[2-[bis(prop-2-enyl)amino]ethyl]-1H-indol-5-yl]oxy]-6-oxohexanoic acid has a molecular weight of 384.48 g/mol, XLogP of 3.93, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[2-[bis(prop-2-enyl)amino]ethyl]-1H-indol-5-yl]oxy]-6-oxohexanoic acid is sourced from PubChem (CID 169222262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).