ChemFOnt: Showing chemical card for (3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid (CFc000233759)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:04:04 UTC

Chemfont ID

CFc000233759

Molecule Identification

Common Name

(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid

Definition

Ly 311727 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. Ly 311727 is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₂H₂₇N₂O₅P

Average Molecular Weight

430.4339

Monoisotopic Molecular Weight

430.165758496

IUPAC Name

2-[1-benzyl-2-ethyl-5-(3-phosphonopropoxy)-1H-indol-3-yl]ethanimidic acid

Traditional Name

2-[1-benzyl-2-ethyl-5-(3-phosphonopropoxy)indol-3-yl]ethanimidic acid

CAS Registry Number

Not Available

SMILES

CCC1=C(CC(O)=N)C2=C(C=CC(OCCCP(O)(O)=O)=C2)N1CC1=CC=CC=C1

InChI Identifier

InChI=1S/C22H27N2O5P/c1-2-20-19(14-22(23)25)18-13-17(29-11-6-12-30(26,27)28)9-10-21(18)24(20)15-16-7-4-3-5-8-16/h3-5,7-10,13H,2,6,11-12,14-15H2,1H3,(H2,23,25)(H2,26,27,28)

InChI Key

OPWQYOUZRHDKBR-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
3-alkylindole
Indole
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Substituted pyrrole
Organophosphonic acid
Organophosphonic acid derivative
Heteroaromatic compound
Pyrrole
Carboxamide group
Primary carboxylic acid amide
Ether
Carboxylic acid derivative
Azacycle
Organophosphorus compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
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	0.034 g/L	ALOGPS
logP	2.63	ALOGPS
logP	1.58	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	1.81	ChemAxon
pKa (Strongest Basic)	7.98	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.77 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	127.06 m³·mol⁻¹	ChemAxon
Polarizability	45.22 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

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

155922

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid (CFc000233759)

MOL for CFc000233759 ((3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid)

3D MOL for CFc000233759 ((3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid)

3D SDF for CFc000233759 ((3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid)

3D-SDF for CFc000233759 ((3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid)

PDB for CFc000233759 ((3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid)

3D PDB for CFc000233759 ((3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid)

SMILES for CFc000233759 ((3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid)

INCHI for CFc000233759 ((3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid)

Structure for CFc000233759 ((3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid)

3D Structure for CFc000233759 ((3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid)