ChemFOnt: Showing chemical card for 2-amino-N-[2-(4-hydroxyphenyl)ethenyl]-3-(1H-indol-3-yl)propanimidic acid (CFc000155317)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:40:39 UTC

Chemfont ID

CFc000155317

Molecule Identification

Common Name

2-amino-N-[2-(4-hydroxyphenyl)ethenyl]-3-(1H-indol-3-yl)propanimidic acid

Definition

2-amino-N-[2-(4-hydroxyphenyl)ethenyl]-3-(1H-indol-3-yl)propanimidic acid belongs to the class of organic compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. Based on a literature review very few articles have been published on 2-amino-N-[2-(4-hydroxyphenyl)ethenyl]-3-(1H-indol-3-yl)propanimidic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-N-[2-(4-hydroxyphenyl)ethenyl]-3-(1H-indol-3-yl)propanimidate	Generator

Chemical Formula

C₁₉H₁₉N₃O₂

Average Molecular Weight

321.38

Monoisotopic Molecular Weight

321.147726864

IUPAC Name

2-amino-N-[2-(4-hydroxyphenyl)ethenyl]-3-(1H-indol-3-yl)propanimidic acid

Traditional Name

2-amino-N-[2-(4-hydroxyphenyl)ethenyl]-3-(1H-indol-3-yl)propanimidic acid

CAS Registry Number

Not Available

SMILES

NC(CC1=CNC2=CC=CC=C12)C(O)=NC=CC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C19H19N3O2/c20-17(11-14-12-22-18-4-2-1-3-16(14)18)19(24)21-10-9-13-5-7-15(23)8-6-13/h1-10,12,17,22-23H,11,20H2,(H,21,24)

InChI Key

LSUGURBJRWKJRU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

3-alkylindoles

Alternative Parents

Substituents

3-alkylindole
Styrene
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Benzenoid
Substituted pyrrole
Monocyclic benzene moiety
Heteroaromatic compound
Pyrrole
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	2.57	ALOGPS
logP	0.95	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	2.49	ChemAxon
pKa (Strongest Basic)	9.13	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	94.63 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	94.88 m³·mol⁻¹	ChemAxon
Polarizability	35.92 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	No	ChemAxon

External Links

HMDB ID

HMDB0174909

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 2-amino-N-[2-(4-hydroxyphenyl)ethenyl]-3-(1H-indol-3-yl)propanimidic acid (CFc000155317)

MOL for CFc000155317 (2-amino-N-[2-(4-hydroxyphenyl)ethenyl]-3-(1H-indol-3-yl)propanimidic acid)

3D MOL for CFc000155317 (2-amino-N-[2-(4-hydroxyphenyl)ethenyl]-3-(1H-indol-3-yl)propanimidic acid)

3D SDF for CFc000155317 (2-amino-N-[2-(4-hydroxyphenyl)ethenyl]-3-(1H-indol-3-yl)propanimidic acid)

3D-SDF for CFc000155317 (2-amino-N-[2-(4-hydroxyphenyl)ethenyl]-3-(1H-indol-3-yl)propanimidic acid)

PDB for CFc000155317 (2-amino-N-[2-(4-hydroxyphenyl)ethenyl]-3-(1H-indol-3-yl)propanimidic acid)

3D PDB for CFc000155317 (2-amino-N-[2-(4-hydroxyphenyl)ethenyl]-3-(1H-indol-3-yl)propanimidic acid)

SMILES for CFc000155317 (2-amino-N-[2-(4-hydroxyphenyl)ethenyl]-3-(1H-indol-3-yl)propanimidic acid)

INCHI for CFc000155317 (2-amino-N-[2-(4-hydroxyphenyl)ethenyl]-3-(1H-indol-3-yl)propanimidic acid)

Structure for CFc000155317 (2-amino-N-[2-(4-hydroxyphenyl)ethenyl]-3-(1H-indol-3-yl)propanimidic acid)

3D Structure for CFc000155317 (2-amino-N-[2-(4-hydroxyphenyl)ethenyl]-3-(1H-indol-3-yl)propanimidic acid)