ContaminantDB: N-(2-aminoethyl)-5-[(5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 13:32:48 UTC

Update Date

2026-03-26 22:17:51 UTC

Accession Number

CHEM045641

Identification

Common Name

N-(2-aminoethyl)-5-[(5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
N-(2-Aminoethyl)-5-[(5-fluoro-2-hydroxy-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboximidate	Generator

Chemical Formula

C₁₈H₁₉FN₄O₂

Average Molecular Mass

342.374 g/mol

Monoisotopic Mass

342.149 g/mol

CAS Registry Number

Not Available

IUPAC Name

N-(2-aminoethyl)-5-[(5-fluoro-2-hydroxy-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboximidic acid

Traditional Name

N-(2-aminoethyl)-5-[(5-fluoro-2-hydroxyindol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboximidic acid

SMILES

CC1=C(C(O)=NCCN)C(C)=C(N1)C=C1C(O)=NC2=C1C=C(F)C=C2

InChI Identifier

InChI=1S/C18H19FN4O2/c1-9-15(22-10(2)16(9)18(25)21-6-5-20)8-13-12-7-11(19)3-4-14(12)23-17(13)24/h3-4,7-8,22H,5-6,20H2,1-2H3,(H,21,25)(H,23,24)

InChI Key

MUXSMSOGTBJZDC-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolines

Direct Parent

Indolines

Alternative Parents

Substituents

Dihydroindole
Pyrrole-3-carboxylic acid or derivatives
Pyrrole-3-carboxamide
Aryl fluoride
Aryl halide
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Vinylogous amide
Pyrrole
Amino acid or derivatives
Carboxamide group
Lactam
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Organonitrogen compound
Organofluoride
Organohalogen compound
Primary aliphatic amine
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Primary amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.036 g/L	ALOGPS
logP	1.69	ALOGPS
logP	0.024	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	-3	ChemAxon
pKa (Strongest Basic)	14.94	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	106.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	97.98 m³·mol⁻¹	ChemAxon
Polarizability	36.92 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-3009000000-702cb366f13ec4799679	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9253000000-f6164ebc9bc293365cfc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9420000000-9b3dfaaa1137097e88d4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0019000000-44369d2ca4ecc3a08de3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052f-5198000000-6cf46f4a4f4abf7c11b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9340000000-d746d5702c23ef36cea9	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

71433885

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

N-(2-aminoethyl)-5-[(5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CHEM045641)

Structure for CHEM045641: N-(2-aminoethyl)-5-[(5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide