icosa-2,4,6,8,10-pentaenoic acid;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

C33H46N2O4 — CID 87408458

IUPACicosa-2,4,6,8,10-pentaenoic acid;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC(=O)O.COc1ccc2[nH]cc(CCNC(C)=O)c2c1
InChIInChI=1S/C20H30O2.C13H16N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h10-19H,2-9H2,1H3,(H,21,22);3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
InChIKeyHQXGQAJLJZGBER-UHFFFAOYSA-N
MW534.74 g/mol
LogP7.85
Rot. Bonds17

About icosa-2,4,6,8,10-pentaenoic acid;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

icosa-2,4,6,8,10-pentaenoic acid;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide (PubChem CID 87408458) has the molecular formula C33H46N2O4 and a molecular weight of 534.74 g/mol. Its IUPAC name is icosa-2,4,6,8,10-pentaenoic acid;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

Compound Nameicosa-2,4,6,8,10-pentaenoic acid;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
PubChem CID87408458
Molecular FormulaC33H46N2O4
Molecular Weight534.74 g/mol
Exact Mass534.35
IUPAC Nameicosa-2,4,6,8,10-pentaenoic acid;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC(=O)O.COc1ccc2[nH]cc(CCNC(C)=O)c2c1
InChIInChI=1S/C20H30O2.C13H16N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h10-19H,2-9H2,1H3,(H,21,22);3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
InChIKeyHQXGQAJLJZGBER-UHFFFAOYSA-N
XLogP7.85
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.74
LogP ≤ 57.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

potassium;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;hydroxide
CID 174776187
N-ethylaniline;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 130246864
3-(2-aminoethyl)-1H-indol-5-ol;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 69014970
4-[[3-[2-[[(E)-icos-13-enoyl]amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid
CID 143884111
N-[(5-methoxy-1H-indol-3-yl)methyl]acetamide
CID 71554009
N-[2-(7-deuterio-5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 87897806
4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide
CID 26652
[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl] acetate
CID 51852107
(5E,8E,11E,14E)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]icosa-5,8,11,14-tetraenamide
CID 14420957
(6Z,9Z,12Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]octadeca-6,9,12-trienamide
CID 24749163
[3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-phenylprop-2-enoate
CID 121289344
(9Z,12Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]octadeca-9,12-dienamide
CID 24749267

Frequently Asked Questions

What is the IUPAC name of icosa-2,4,6,8,10-pentaenoic acid;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide?
The IUPAC name of icosa-2,4,6,8,10-pentaenoic acid;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide (CID 87408458) is icosa-2,4,6,8,10-pentaenoic acid;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide.
What is the SMILES notation for icosa-2,4,6,8,10-pentaenoic acid;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide?
The canonical SMILES for icosa-2,4,6,8,10-pentaenoic acid;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide is CCCCCCCCCC=CC=CC=CC=CC=CC(=O)O.COc1ccc2[nH]cc(CCNC(C)=O)c2c1.
What is the InChIKey of icosa-2,4,6,8,10-pentaenoic acid;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide?
The InChIKey is HQXGQAJLJZGBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2.C13H16N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h10-19H,2-9H2,1H3,(H,21,22);3-4,7-8,15H,5-6H2,1-2H3,(H,14,16).
What are the key properties of icosa-2,4,6,8,10-pentaenoic acid;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide?
icosa-2,4,6,8,10-pentaenoic acid;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide has a molecular weight of 534.74 g/mol, XLogP of 7.85, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for icosa-2,4,6,8,10-pentaenoic acid;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 87408458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).