ChemFOnt: Showing chemical card for N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide (CFc000228285)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:54:03 UTC

Chemfont ID

CFc000228285

Molecule Identification

Common Name

N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide

Definition

N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide belongs to the class of organic compounds known as n-alkylindoles. N-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 1-position. Based on a literature review very few articles have been published on N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylate amide	Generator
N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide	MeSH

Chemical Formula

C₂₂H₁₄Cl₂FN₃O₃

Average Molecular Weight

458.27

Monoisotopic Molecular Weight

457.0396249

IUPAC Name

N-(3,5-dichloropyridin-4-yl)-2-{1-[(4-fluorophenyl)methyl]-5-hydroxy-1H-indol-3-yl}-2-oxoacetamide

Traditional Name

N-(3,5-dichloropyridin-4-yl)-2-{1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl}-2-oxoacetamide

CAS Registry Number

Not Available

SMILES

OC1=CC2=C(C=C1)N(CC1=CC=C(F)C=C1)C=C2C(=O)C(=O)NC1=C(Cl)C=NC=C1Cl

InChI Identifier

InChI=1S/C22H14Cl2FN3O3/c23-17-8-26-9-18(24)20(17)27-22(31)21(30)16-11-28(10-12-1-3-13(25)4-2-12)19-6-5-14(29)7-15(16)19/h1-9,11,29H,10H2,(H,26,27,31)

InChI Key

DPHDSIQHVGSITN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-alkylindoles. N-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

N-alkylindoles

Direct Parent

N-alkylindoles

Alternative Parents

Substituents

N-alkylindole
Hydroxyindole
Indole
Polyhalopyridine
Aryl ketone
N-arylamide
1-hydroxy-2-unsubstituted benzenoid
Fluorobenzene
Halobenzene
Aryl chloride
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Pyridine
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Vinylogous amide
Pyrrole
Secondary carboxylic acid amide
Carboxamide group
Ketone
Carboxylic acid derivative
Azacycle
Organooxygen compound
Organohalogen compound
Organochloride
Hydrocarbon derivative
Organofluoride
Organonitrogen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0016 g/L	ALOGPS
logP	4.43	ALOGPS
logP	4.8	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	9.05	ChemAxon
pKa (Strongest Basic)	2.32	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	84.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	116.78 m³·mol⁻¹	ChemAxon
Polarizability	42.74 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0248750

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5293625

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6918428

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide (CFc000228285)

MOL for CFc000228285 (N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide)

3D MOL for CFc000228285 (N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide)

3D SDF for CFc000228285 (N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide)

3D-SDF for CFc000228285 (N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide)

PDB for CFc000228285 (N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide)

3D PDB for CFc000228285 (N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide)

SMILES for CFc000228285 (N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide)

INCHI for CFc000228285 (N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide)

Structure for CFc000228285 (N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide)

3D Structure for CFc000228285 (N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide)