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1-(1-Naphthylsulfonyl)-6-(octahydropyrrolo[1,2-a]pyrazine-2-yl)-1H-indole , CAS No.N669039
Molecular Weight: 431.6
PubChem CID:
9910619
Basic Description
Synonyms
NPS ALX Compound 4a | BDBM50090529 | AKOS040733878 | NCGC00370815-01 | HY-103090 | 2-[1-(Naphthalene-1-sulfonyl)-1H-indol-6-yl]-octahydro-pyrrolo[1,2-a]pyrazine
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Naphthalenes
Subclass
Naphthalene sulfonic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
1-naphthalene sulfonic acids and derivatives
Alternative Parents
1-naphthalene sulfonamides N-arylpiperazines Indoles Dialkylarylamines N-alkylpiperazines Substituted pyrroles N-alkylpyrrolidines Sulfonyls Organosulfonic acids and derivatives Heteroaromatic compounds Trialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
1-naphthalene sulfonamide - Naphthalene sulfonamide - 1-naphthalene sulfonic acid or derivatives - N-arylpiperazine - Indole - Indole or derivatives - Tertiary aliphatic/aromatic amine - Dialkylarylamine - N-alkylpiperazine - 1,4-diazinane - Piperazine - Substituted pyrrole - N-alkylpyrrolidine - Heteroaromatic compound - Pyrrole - Pyrrolidine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Tertiary amine - Tertiary aliphatic amine - Organoheterocyclic compound - Azacycle - Amine - Organic nitrogen compound - Organosulfur compound - Organic oxygen compound - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as 1-naphthalene sulfonic acids and derivatives. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group (or a derivative thereof) at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
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
2-(1-naphthalen-1-ylsulfonylindol-6-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
INCHI
InChI=1S/C25H25N3O2S/c29-31(30,25-9-3-6-19-5-1-2-8-23(19)25)28-14-12-20-10-11-21(17-24(20)28)27-16-15-26-13-4-7-22(26)18-27/h1-3,5-6,8-12,14,17,22H,4,7,13,15-16,18H2
InChIKey
XNELKPKYCQGGFW-UHFFFAOYSA-N
Smiles
C1CC2CN(CCN2C1)C3=CC4=C(C=C3)C=CN4S(=O)(=O)C5=CC=CC6=CC=CC=C65
Isomeric SMILES
C1CC2CN(CCN2C1)C3=CC4=C(C=C3)C=CN4S(=O)(=O)C5=CC=CC6=CC=CC=C65
PubChem CID
9910619
Molecular Weight
431.6
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
431.600 g/mol
XLogP3
5.000
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
431.167 Da
Monoisotopic Mass
431.167 Da
Topological Polar Surface Area
53.900 Ų
Heavy Atom Count
31
Formal Charge
0
Complexity
752.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
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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