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(1H-Indol-2-yl)(4-methylpiperazin-1-yl)methanone - ≥97%, high purity , CAS No.73187-30-1
Basic Description
Specifications & Purity
≥97%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Indoles and derivatives
Subclass
Indolecarboxylic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Indolecarboxamides and derivatives
Alternative Parents
Indoles Pyrrole carboxamides 2-heteroaryl carboxamides N-methylpiperazines Substituted pyrroles Benzenoids Tertiary carboxylic acid amides Heteroaromatic compounds Trialkylamines Amino acids and derivatives Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Indolecarboxamide derivative - Indole - 2-heteroaryl carboxamide - Pyrrole-2-carboxamide - Pyrrole-2-carboxylic acid or derivatives - N-methylpiperazine - N-alkylpiperazine - 1,4-diazinane - Piperazine - Substituted pyrrole - Benzenoid - Tertiary carboxylic acid amide - Pyrrole - Heteroaromatic compound - Tertiary amine - Carboxamide group - Amino acid or derivatives - Tertiary aliphatic amine - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Amine - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as indolecarboxamides and derivatives. These are compounds containing a carboxamide group attached to an indole.
External Descriptors
Not available
Data sources
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.
Associated Targets(Human)
Associated Targets(non-human)
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
1H-indol-2-yl-(4-methylpiperazin-1-yl)methanone
INCHI
InChI=1S/C14H17N3O/c1-16-6-8-17(9-7-16)14(18)13-10-11-4-2-3-5-12(11)15-13/h2-5,10,15H,6-9H2,1H3
InChIKey
YHFMZBHLJMFAID-UHFFFAOYSA-N
Smiles
CN1CCN(CC1)C(=O)C2=CC3=CC=CC=C3N2
Isomeric SMILES
CN1CCN(CC1)C(=O)C2=CC3=CC=CC=C3N2
Alternate CAS
73187-30-1
Reaxy-Rn
530079
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=530079&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
243.300 g/mol
XLogP3
2.100
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
1
Exact Mass
243.137 Da
Monoisotopic Mass
243.137 Da
Topological Polar Surface Area
39.300 Ų
Heavy Atom Count
18
Formal Charge
0
Complexity
312.000
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
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