Skip to the beginning of the images gallery

1-[(4-Benzylpiperazin-1-yl)methyl]indole-2,3-dione , CAS No.B668664

COA

Molecular Weight: 335.4
PubChem CID: 1912440

In stock

Item Number

B668664

Grouped product items
SKU	Size	Availability	Price	Qty
B668664-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$999.90
B668664-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,999.90

Basic Description

Synonyms	1-[(4-benzyl-1-piperazinyl)methyl]-1H-indole-2,3-dione \| 1-[(4-benzylpiperazin-1-yl)methyl]indole-2,3-dione \| CBDivE_005925 \| 1-(4-Benzyl-piperazin-1-ylmethyl)-1H-indole-2,3-dione \| BDBM50448799 \| STK215552 \| AKOS000520103 \| AB00073991-01 \| AG-205/0603301

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Indoles and derivatives

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Indoles and derivatives
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Indoles and derivatives
Alternative Parents	Phenylmethylamines Benzylamines Aryl ketones N-alkylpiperazines Aralkylamines Vinylogous amides Tertiary carboxylic acid amides Trialkylamines Lactams Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Indole or derivatives - Benzylamine - Phenylmethylamine - Aryl ketone - Aralkylamine - N-alkylpiperazine - Monocyclic benzene moiety - 1,4-diazinane - Piperazine - Benzenoid - Tertiary carboxylic acid amide - Vinylogous amide - Amino acid or derivatives - Tertiary amine - Tertiary aliphatic amine - Carboxamide group - Lactam - Ketone - Azacycle - Carboxylic acid derivative - Amine - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

ALDH3A1 Tchem Aldehyde dehydrogenase, dimeric NADP-preferring (1 Activities)

Discover Target: ALDH3A1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ALDH2 Tclin Aldehyde dehydrogenase (509 Activities)

Discover Target: ALDH2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	1-[(4-benzylpiperazin-1-yl)methyl]indole-2,3-dione
INCHI	InChI=1S/C20H21N3O2/c24-19-17-8-4-5-9-18(17)23(20(19)25)15-22-12-10-21(11-13-22)14-16-6-2-1-3-7-16/h1-9H,10-15H2
InChIKey	BMIQFAZFVXOTTO-UHFFFAOYSA-N
Smiles	C1CN(CCN1CC2=CC=CC=C2)CN3C4=CC=CC=C4C(=O)C3=O
Isomeric SMILES	C1CN(CCN1CC2=CC=CC=C2)CN3C4=CC=CC=C4C(=O)C3=O
Molecular Weight	335.4
Reaxy-Rn	26608811
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26608811&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	335.400 g/mol
XLogP3	2.300
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	335.163 Da
Monoisotopic Mass	335.163 Da
Topological Polar Surface Area	43.900 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	495.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

Solution Calculators

Molarity Calculator

Determine the necessary mass, volume, or concentration for preparing a solution.

Mass

Concentration

Volume

M. Wt*

g/mol

*When preparing stock solutions, always use the batch-specific molecular weight of the product found on the vial label and the Certificate of Analysis (available online).

Dilution Calculator

Determine the dilution needed to prepare a stock solution.

Concentration 1 (C1)

Volume 1 (V1)

Concentration 2 (C2)

Volume 2 (V2)

Reconstitution Calculator

The reconstitution calculator enables you to quickly determine the volume of a reagent needed to reconstitute your vial. Just enter the mass of the reagent and the target concentration, and the calculator will do the rest.

Volume (to add to vial)

Mass (in vial)

Desired Reconstitution Concentration