ChemFOnt: Showing chemical card for Indole-2-carboxylic acid, 5-(bis(2-chloroethyl)amino)- (CFc000228217)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:53:55 UTC

Chemfont ID

CFc000228217

Molecule Identification

Common Name

Indole-2-carboxylic acid, 5-(bis(2-chloroethyl)amino)-

Definition

INDOLE-2-CARBOXYLIC ACID, 5-(BIS(2-CHLOROETHYL)AMINO)- 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 INDOLE-2-CARBOXYLIC ACID, 5-(BIS(2-CHLOROETHYL)AMINO)-.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₃H₁₄Cl₂N₂O₂

Average Molecular Weight

301.17

Monoisotopic Molecular Weight

300.0432331

IUPAC Name

5-[bis(2-chloroethyl)amino]-1H-indole-2-carboxylic acid

Traditional Name

5-[bis(2-chloroethyl)amino]-1H-indole-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC2=C(N1)C=CC(=C2)N(CCCl)CCCl

InChI Identifier

InChI=1S/C13H14Cl2N2O2/c14-3-5-17(6-4-15)10-1-2-11-9(7-10)8-12(16-11)13(18)19/h1-2,7-8,16H,3-6H2,(H,18,19)

InChI Key

OYPDCLOVHXBMAY-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
Indole
Nitrogen mustard
Pyrrole-2-carboxylic acid
Pyrrole-2-carboxylic acid or derivatives
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Amino acid
Tertiary amine
Amino acid or derivatives
Azacycle
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organochloride
Organohalogen compound
Alkyl chloride
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Alkyl halide
Amine
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	0.19 g/L	ALOGPS
logP	2.92	ALOGPS
logP	3.09	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	5.12	ChemAxon
pKa (Strongest Basic)	1.37	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	56.33 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	77.39 m³·mol⁻¹	ChemAxon
Polarizability	30.44 Å³	ChemAxon
Number of Rings	2	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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

12370

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12904

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Indole-2-carboxylic acid, 5-(bis(2-chloroethyl)amino)- (CFc000228217)

MOL for CFc000228217 (Indole-2-carboxylic acid, 5-(bis(2-chloroethyl)amino)-)

3D MOL for CFc000228217 (Indole-2-carboxylic acid, 5-(bis(2-chloroethyl)amino)-)

3D SDF for CFc000228217 (Indole-2-carboxylic acid, 5-(bis(2-chloroethyl)amino)-)

3D-SDF for CFc000228217 (Indole-2-carboxylic acid, 5-(bis(2-chloroethyl)amino)-)

PDB for CFc000228217 (Indole-2-carboxylic acid, 5-(bis(2-chloroethyl)amino)-)

3D PDB for CFc000228217 (Indole-2-carboxylic acid, 5-(bis(2-chloroethyl)amino)-)

SMILES for CFc000228217 (Indole-2-carboxylic acid, 5-(bis(2-chloroethyl)amino)-)

INCHI for CFc000228217 (Indole-2-carboxylic acid, 5-(bis(2-chloroethyl)amino)-)

Structure for CFc000228217 (Indole-2-carboxylic acid, 5-(bis(2-chloroethyl)amino)-)

3D Structure for CFc000228217 (Indole-2-carboxylic acid, 5-(bis(2-chloroethyl)amino)-)