ChemFOnt: Showing chemical card for (25Z)-N-[2-(1H-indol-3-yl)ethyl]-2-(sulfooxy)triacont-25-enimidic acid (CFc000161376)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:50:36 UTC

Chemfont ID

CFc000161376

Molecule Identification

Common Name

(25Z)-N-[2-(1H-indol-3-yl)ethyl]-2-(sulfooxy)triacont-25-enimidic acid

Definition

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

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(25Z)-N-[2-(1H-indol-3-yl)Ethyl]-2-(sulfooxy)triacont-25-enimidate	Generator
(25Z)-N-[2-(1H-indol-3-yl)Ethyl]-2-(sulphooxy)triacont-25-enimidate	Generator
(25Z)-N-[2-(1H-indol-3-yl)Ethyl]-2-(sulphooxy)triacont-25-enimidic acid	Generator

Chemical Formula

C₄₀H₆₈N₂O₅S

Average Molecular Weight

689.05

Monoisotopic Molecular Weight

688.484894472

IUPAC Name

(25Z)-N-[2-(1H-indol-3-yl)ethyl]-2-(sulfooxy)triacont-25-enimidic acid

Traditional Name

(25Z)-N-[2-(1H-indol-3-yl)ethyl]-2-(sulfooxy)triacont-25-enimidic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCCC)=C(/[H])CCCCCCCCCCCCCCCCCCCCCCC(OS(O)(=O)=O)C(O)=NCCC1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C40H68N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-32-39(47-48(44,45)46)40(43)41-34-33-36-35-42-38-31-29-28-30-37(36)38/h5-6,28-31,35,39,42H,2-4,7-27,32-34H2,1H3,(H,41,43)(H,44,45,46)/b6-5-

InChI Key

LCYUIUZRFCTMJG-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	1.4e-05 g/L	ALOGPS
logP	6.81	ALOGPS
logP	9.83	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Acidic)	-4.8	ChemAxon
pKa (Strongest Basic)	12.05	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.98 Å²	ChemAxon
Rotatable Bond Count	32	ChemAxon
Refractivity	201.79 m³·mol⁻¹	ChemAxon
Polarizability	85.87 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

HMDB0180968

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]-2-(sulfooxy)triacont-25-enimidic acid (CFc000161376)

MOL for CFc000161376 ((25Z)-N-[2-(1H-indol-3-yl)ethyl]-2-(sulfooxy)triacont-25-enimidic acid)

3D MOL for CFc000161376 ((25Z)-N-[2-(1H-indol-3-yl)ethyl]-2-(sulfooxy)triacont-25-enimidic acid)

3D SDF for CFc000161376 ((25Z)-N-[2-(1H-indol-3-yl)ethyl]-2-(sulfooxy)triacont-25-enimidic acid)

3D-SDF for CFc000161376 ((25Z)-N-[2-(1H-indol-3-yl)ethyl]-2-(sulfooxy)triacont-25-enimidic acid)

PDB for CFc000161376 ((25Z)-N-[2-(1H-indol-3-yl)ethyl]-2-(sulfooxy)triacont-25-enimidic acid)

3D PDB for CFc000161376 ((25Z)-N-[2-(1H-indol-3-yl)ethyl]-2-(sulfooxy)triacont-25-enimidic acid)

SMILES for CFc000161376 ((25Z)-N-[2-(1H-indol-3-yl)ethyl]-2-(sulfooxy)triacont-25-enimidic acid)

INCHI for CFc000161376 ((25Z)-N-[2-(1H-indol-3-yl)ethyl]-2-(sulfooxy)triacont-25-enimidic acid)

Structure for CFc000161376 ((25Z)-N-[2-(1H-indol-3-yl)ethyl]-2-(sulfooxy)triacont-25-enimidic acid)

3D Structure for CFc000161376 ((25Z)-N-[2-(1H-indol-3-yl)ethyl]-2-(sulfooxy)triacont-25-enimidic acid)