(9Z,12Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]octadeca-9,12-dienamide

C28H42N2O2 — CID 24749267

IUPAC(9Z,12Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]octadeca-9,12-dienamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12
InChIInChI=1S/C28H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)29-21-20-24-23-30-27-19-18-25(31)22-26(24)27/h6-7,9-10,18-19,22-23,30-31H,2-5,8,11-17,20-21H2,1H3,(H,29,32)/b7-6-,10-9-
InChIKeyYJVMJUDLMFBYFZ-HZJYTTRNSA-N
MW438.66 g/mol
LogP7.35
Rot. Bonds17

About (9Z,12Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]octadeca-9,12-dienamide

(9Z,12Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]octadeca-9,12-dienamide (PubChem CID 24749267) has the molecular formula C28H42N2O2 and a molecular weight of 438.66 g/mol. Its IUPAC name is (9Z,12Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]octadeca-9,12-dienamide.

Molecular Properties

Compound Name(9Z,12Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]octadeca-9,12-dienamide
PubChem CID24749267
Molecular FormulaC28H42N2O2
Molecular Weight438.66 g/mol
Exact Mass438.32
IUPAC Name(9Z,12Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]octadeca-9,12-dienamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12
InChIInChI=1S/C28H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)29-21-20-24-23-30-27-19-18-25(31)22-26(24)27/h6-7,9-10,18-19,22-23,30-31H,2-5,8,11-17,20-21H2,1H3,(H,29,32)/b7-6-,10-9-
InChIKeyYJVMJUDLMFBYFZ-HZJYTTRNSA-N
XLogP7.35
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.66
LogP ≤ 57.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6Z,9Z,12Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]octadeca-6,9,12-trienamide
CID 24749163
(5E,8E,11E,14E)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]icosa-5,8,11,14-tetraenamide
CID 14420957
(4E,7E,10E,13E,16E,19E)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 171042317
(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-ol;N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]icosanamide;icosanoic acid;hydroiodide
CID 160522251
(Z)-N-[2-(1H-indol-3-yl)ethyl]heptadec-9-enamide
CID 171117124
4-[[3-[2-[[(E)-icos-13-enoyl]amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid
CID 143884111
N-[2-(5-nitroso-1H-indol-3-yl)ethyl]icosanamide
CID 166686347
15-(5-octoxy-1H-indol-3-yl)-N-[2-(5-octoxy-1H-indol-3-yl)ethyl]-12-oxopentadecanamide
CID 160629194
2-amino-N-[2-[[2-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-2-oxoethyl]amino]-2-oxoethyl]acetamide
CID 3344323
1-[2-(1H-indol-3-yl)ethylcarbamoyloxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 172515400
(2S)-2-amino-5-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-5-oxopentanoic acid
CID 15234236

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]octadeca-9,12-dienamide?
The IUPAC name of (9Z,12Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]octadeca-9,12-dienamide (CID 24749267) is (9Z,12Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]octadeca-9,12-dienamide.
What is the SMILES notation for (9Z,12Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]octadeca-9,12-dienamide?
The canonical SMILES for (9Z,12Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]octadeca-9,12-dienamide is CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12.
What is the InChIKey of (9Z,12Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]octadeca-9,12-dienamide?
The InChIKey is YJVMJUDLMFBYFZ-HZJYTTRNSA-N. The full InChI is InChI=1S/C28H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)29-21-20-24-23-30-27-19-18-25(31)22-26(24)27/h6-7,9-10,18-19,22-23,30-31H,2-5,8,11-17,20-21H2,1H3,(H,29,32)/b7-6-,10-9-.
What are the key properties of (9Z,12Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]octadeca-9,12-dienamide?
(9Z,12Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]octadeca-9,12-dienamide has a molecular weight of 438.66 g/mol, XLogP of 7.35, 17 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]octadeca-9,12-dienamide is sourced from PubChem (CID 24749267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).