ChemFOnt: Showing chemical card for 1-(5-Fluoropentyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester (CFc000224131)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:21 UTC

Chemfont ID

CFc000224131

Molecule Identification

Common Name

1-(5-Fluoropentyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester

Definition

1-(5-Fluoropentyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester, also known as 5F-PB-22 or 5-fluoro-PB-22, belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole. Based on a literature review very few articles have been published on 1-(5-Fluoropentyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(5-Fluoropentyl)-1H-indole-3-carboxylate 8-quinolinyl ester	Generator
1-Pentyfluoro-1H-indole-3-carboxylic acid 8-quinolinyl ester	HMDB
5-Fluoro-PB-22	HMDB
5F-PB-22	HMDB
5F-PB-22 Compound	HMDB

Chemical Formula

C₂₃H₂₁FN₂O₂

Average Molecular Weight

376.431

Monoisotopic Molecular Weight

376.158706087

IUPAC Name

quinolin-8-yl 1-(5-fluoropentyl)-1H-indole-3-carboxylate

Traditional Name

quinolin-8-yl 1-(5-fluoropentyl)indole-3-carboxylate

CAS Registry Number

Not Available

SMILES

FCCCCCN1C=C(C(=O)OC2=CC=CC3=C2N=CC=C3)C2=CC=CC=C12

InChI Identifier

InChI=1S/C23H21FN2O2/c24-13-4-1-5-15-26-16-19(18-10-2-3-11-20(18)26)23(27)28-21-12-6-8-17-9-7-14-25-22(17)21/h2-3,6-12,14,16H,1,4-5,13,15H2

InChI Key

MBOCMBFDYVSGLJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolecarboxylic acids and derivatives

Direct Parent

Indolecarboxylic acids and derivatives

Alternative Parents

Substituents

Indolecarboxylic acid derivative
Phenol ester
N-alkylindole
Quinoline
Indole
Pyrrole-3-carboxylic acid or derivatives
Benzenoid
Substituted pyrrole
Pyridine
Vinylogous amide
Heteroaromatic compound
Pyrrole
Carboxylic acid ester
Azacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Alkyl fluoride
Alkyl halide
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	0.00095 g/L	ALOGPS
logP	5.26	ALOGPS
logP	5.34	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	2.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.12 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	106.48 m³·mol⁻¹	ChemAxon
Polarizability	40.88 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0244595

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29341631

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72710774

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-(5-Fluoropentyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester (CFc000224131)

MOL for CFc000224131 (1-(5-Fluoropentyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester)

3D MOL for CFc000224131 (1-(5-Fluoropentyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester)

3D SDF for CFc000224131 (1-(5-Fluoropentyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester)

3D-SDF for CFc000224131 (1-(5-Fluoropentyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester)

PDB for CFc000224131 (1-(5-Fluoropentyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester)

3D PDB for CFc000224131 (1-(5-Fluoropentyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester)

SMILES for CFc000224131 (1-(5-Fluoropentyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester)

INCHI for CFc000224131 (1-(5-Fluoropentyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester)

Structure for CFc000224131 (1-(5-Fluoropentyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester)

3D Structure for CFc000224131 (1-(5-Fluoropentyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester)