4-[[3-[2-[[(E)-icos-13-enoyl]amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid

C34H52N2O5 — CID 143884111

IUPAC4-[[3-[2-[[(E)-icos-13-enoyl]amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid
SMILESCCCCCC/C=C/CCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(OC(=O)CCC(=O)O)cc12
InChIInChI=1S/C34H52N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32(37)35-25-24-28-27-36-31-21-20-29(26-30(28)31)41-34(40)23-22-33(38)39/h7-8,20-21,26-27,36H,2-6,9-19,22-25H2,1H3,(H,35,37)(H,38,39)/b8-7+
InChIKeyCDIVTZGOGCZUIW-BQYQJAHWSA-N
MW568.80 g/mol
LogP8.41
Rot. Bonds24

About 4-[[3-[2-[[(E)-icos-13-enoyl]amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid

4-[[3-[2-[[(E)-icos-13-enoyl]amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid (PubChem CID 143884111) has the molecular formula C34H52N2O5 and a molecular weight of 568.80 g/mol. Its IUPAC name is 4-[[3-[2-[[(E)-icos-13-enoyl]amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-[2-[[(E)-icos-13-enoyl]amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid
PubChem CID143884111
Molecular FormulaC34H52N2O5
Molecular Weight568.80 g/mol
Exact Mass568.39
IUPAC Name4-[[3-[2-[[(E)-icos-13-enoyl]amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid
SMILESCCCCCC/C=C/CCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(OC(=O)CCC(=O)O)cc12
InChIInChI=1S/C34H52N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32(37)35-25-24-28-27-36-31-21-20-29(26-30(28)31)41-34(40)23-22-33(38)39/h7-8,20-21,26-27,36H,2-6,9-19,22-25H2,1H3,(H,35,37)(H,38,39)/b8-7+
InChIKeyCDIVTZGOGCZUIW-BQYQJAHWSA-N
XLogP8.41
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.80
LogP ≤ 58.41
H-Bond Donors ≤ 53
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

5-O-[3-[2-(icosanoylamino)ethyl]-1H-indol-5-yl] 1-O-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethylperoxy)ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethyl] pentanedioate
CID 172994497
(6Z,9Z,12Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]octadeca-6,9,12-trienamide
CID 24749163
(9Z,12Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]octadeca-9,12-dienamide
CID 24749267
(Z)-N-[2-(1H-indol-3-yl)ethyl]heptadec-9-enamide
CID 171117124
(5E,8E,11E,14E)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]icosa-5,8,11,14-tetraenamide
CID 14420957
(7Z,10Z,13Z,16Z)-N-[2-(1H-indol-3-yl)ethyl]docosa-7,10,13,16-tetraenamide
CID 171117139
[3-(2-aminoethyl)-1H-indol-5-yl] hexanoate;hydrochloride
CID 67642487
3-(2-aminoethyl)-1H-indol-5-ol;N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]icosanamide;icosanoic acid;hydroiodide
CID 160522251
N-[2-(5-nitroso-1H-indol-3-yl)ethyl]icosanamide
CID 166686347
icosa-2,4,6,8,10-pentaenoic acid;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 87408458
4-[[3-[2-[ethyl(prop-2-enyl)amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid
CID 169222564
4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide
CID 26652

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-[[(E)-icos-13-enoyl]amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-[2-[[(E)-icos-13-enoyl]amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid (CID 143884111) is 4-[[3-[2-[[(E)-icos-13-enoyl]amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-[2-[[(E)-icos-13-enoyl]amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-[2-[[(E)-icos-13-enoyl]amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid is CCCCCC/C=C/CCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(OC(=O)CCC(=O)O)cc12.
What is the InChIKey of 4-[[3-[2-[[(E)-icos-13-enoyl]amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid?
The InChIKey is CDIVTZGOGCZUIW-BQYQJAHWSA-N. The full InChI is InChI=1S/C34H52N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32(37)35-25-24-28-27-36-31-21-20-29(26-30(28)31)41-34(40)23-22-33(38)39/h7-8,20-21,26-27,36H,2-6,9-19,22-25H2,1H3,(H,35,37)(H,38,39)/b8-7+.
What are the key properties of 4-[[3-[2-[[(E)-icos-13-enoyl]amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid?
4-[[3-[2-[[(E)-icos-13-enoyl]amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid has a molecular weight of 568.80 g/mol, XLogP of 8.41, 24 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-[[(E)-icos-13-enoyl]amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 143884111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).