Acetryptine , CAS No.3551-18-6

CAS: 3551-18-6 Cat. No.: A667868 分子式: C₁₂H₁₄N₂O 分子量: 202.25 PubChem CID: 20810

Synonyms

Acetryptine|Acetryptine [INN]|3-(2-Aminoethyl)indol-5-yl methyl ketone|1-[3-(2-aminoethyl)-1H-indol-5-yl]ethanone|Acetriptina|Acetryptin|Acetryptinum|1-(3-(2-aminoethyl)-1H-indol-5-yl)ethanone|Acetryptinum [INN-Latin]|Acetriptina [INN-Spanish]|5-acetyltryptamine|5-acetyl-1H-indole-3-ethanamine|1-[3-(2-Amino-ethyl)-1H-indol-5-yl]-ethanone

Storage

Room temperature

仕様

同義語

Acetryptine | Acetryptine [INN] | 3-(2-Aminoethyl)indol-5-yl methyl ketone | 1-[3-(2-aminoethyl)-1H-indol-5-yl]ethanone | Acetriptina | Acetryptin | Acetryptinum | 1-(3-(2-aminoethyl)-1H-indol-5-yl)ethanone | Acetryptinum [INN-Latin] | Acetriptina [INN-Spanish] | 5-acetyltryptamine | 5-acetyl-1H-indole-3-ethanamine | 1-[3-(2-Amino-ethyl)- もっと見る

保管条件

Room temperature

製品の性質

ALogP

0.2

名前と識別子

カノニカル・スマイル

CC(=O)C1=CC2=C(C=C1)NC=C2CCN

IUPAC Name

1-[3-(2-aminoethyl)-1H-indol-5-yl]ethanone

InChIKey

RAUGYAOLAMRLLZ-UHFFFAOYSA-N

INCHI

1S/C12H14N2O/c1-8(15)9-2-3-12-11(6-9)10(4-5-13)7-14-12/h2-3,6-7,14H,4-5,13H2,1H3

異性体SMILES

CC(=O)C1=CC2=C(C=C1)NC=C2CCN

PubChem CID

20810

分子量

202.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Indoles and derivatives
      • Subclass Tryptamines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Indoles and derivatives
• Subclass: Tryptamines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tryptamines and derivatives
• Alternative Parents: 3-alkylindoles Acetophenones Aryl alkyl ketones 2-arylethylamines Aralkylamines Substituted pyrroles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tryptamine - 3-alkylindole - Acetophenone - Indole - 2-arylethylamine - Aryl ketone - Aryl alkyl ketone - Aralkylamine - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Ketone - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as tryptamines and derivatives. These are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine.
• 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.

DOI: 10.1186/s13321-016-0174-y

関連ターゲット（人間）

HTR1B Tclin 5-hydroxytryptamine receptor 1B (1 Activities)

Discover Target: HTR1B

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

HTR1D Tclin 5-hydroxytryptamine receptor 1D (1 Activities)

Discover Target: HTR1D

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

HTR1A Tclin 5-hydroxytryptamine receptor 1A (1 Activities)

Discover Target: HTR1A

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

HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

Discover Target: HTR1A

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

HTR1D Tclin Serotonin 1d (5-HT1d) receptor (2897 Activities)

Discover Target: HTR1D

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

作用メカニズム

化学的性質と物理的性質

• 分子量: 202.250 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 202.111 Da
• Monoisotopic Mass: 202.111 Da
• Topological Polar Surface Area: 58.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 242.000
• 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