ChemFOnt: Showing chemical card for (25Z)-N-[2-(1H-indol-3-yl)ethyl]triaconta-25,29-dienimidic acid (CFc000161360)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:50:34 UTC

Chemfont ID

CFc000161360

Molecule Identification

Common Name

(25Z)-N-[2-(1H-indol-3-yl)ethyl]triaconta-25,29-dienimidic acid

Definition

Based on a literature review very few articles have been published on (25Z)-N-[2-(1H-indol-3-yl)ethyl]triaconta-25,29-dienimidic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(25Z)-N-[2-(1H-indol-3-yl)Ethyl]triaconta-25,29-dienimidate	Generator

Chemical Formula

C₄₀H₆₆N₂O

Average Molecular Weight

590.981

Monoisotopic Molecular Weight

590.517514753

IUPAC Name

(25Z)-N-[2-(1H-indol-3-yl)ethyl]triaconta-25,29-dienimidic acid

Traditional Name

(25Z)-N-[2-(1H-indol-3-yl)ethyl]triaconta-25,29-dienimidic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCCCCCCCCCCCCCCCCCC(O)=NCCC1=CNC2=CC=CC=C12)=C(/[H])CCC=C

InChI Identifier

InChI=1S/C40H66N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33-40(43)41-35-34-37-36-42-39-32-30-29-31-38(37)39/h2,5-6,29-32,36,42H,1,3-4,7-28,33-35H2,(H,41,43)/b6-5-

InChI Key

MTUHWCDYVPTQPE-WAYWQWQTSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.6e-06 g/L	ALOGPS
logP	10.65	ALOGPS
logP	13.54	ChemAxon
logS	-8.1	ALOGPS
pKa (Strongest Acidic)	4.81	ChemAxon
pKa (Strongest Basic)	6.93	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	48.38 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	190.35 m³·mol⁻¹	ChemAxon
Polarizability	78.77 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0180952

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (25Z)-N-[2-(1H-indol-3-yl)ethyl]triaconta-25,29-dienimidic acid (CFc000161360)

MOL for CFc000161360 ((25Z)-N-[2-(1H-indol-3-yl)ethyl]triaconta-25,29-dienimidic acid)

3D MOL for CFc000161360 ((25Z)-N-[2-(1H-indol-3-yl)ethyl]triaconta-25,29-dienimidic acid)

3D SDF for CFc000161360 ((25Z)-N-[2-(1H-indol-3-yl)ethyl]triaconta-25,29-dienimidic acid)

3D-SDF for CFc000161360 ((25Z)-N-[2-(1H-indol-3-yl)ethyl]triaconta-25,29-dienimidic acid)

PDB for CFc000161360 ((25Z)-N-[2-(1H-indol-3-yl)ethyl]triaconta-25,29-dienimidic acid)

3D PDB for CFc000161360 ((25Z)-N-[2-(1H-indol-3-yl)ethyl]triaconta-25,29-dienimidic acid)

SMILES for CFc000161360 ((25Z)-N-[2-(1H-indol-3-yl)ethyl]triaconta-25,29-dienimidic acid)

INCHI for CFc000161360 ((25Z)-N-[2-(1H-indol-3-yl)ethyl]triaconta-25,29-dienimidic acid)

Structure for CFc000161360 ((25Z)-N-[2-(1H-indol-3-yl)ethyl]triaconta-25,29-dienimidic acid)

3D Structure for CFc000161360 ((25Z)-N-[2-(1H-indol-3-yl)ethyl]triaconta-25,29-dienimidic acid)