Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Indoles and derivatives
Subclass	N-alkylindoles
Intermediate Tree Nodes	Not available
Direct Parent	N-alkylindoles
Alternative Parents	Indoles Aryl alkyl ketones Substituted pyrroles Benzenoids Vinylogous amides Heteroaromatic compounds Azacyclic compounds Alkanolamines Primary alcohols Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	N-alkylindole - Indole - Aryl ketone - Aryl alkyl ketone - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Vinylogous amide - Ketone - Alkanolamine - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alcohol - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
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

3D Structure

Associated Targets(Human)

CNR2 Tchem Cannabinoid receptor 2 (3 Activities)

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

CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)

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

CNR2 Tchem Cannabinoid CB2 receptor (16942 Activities)

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

Mechanisms of Action

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	327.500 g/mol
XLogP3	4.100
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Exact Mass	327.22 Da
Monoisotopic Mass	327.22 Da
Topological Polar Surface Area	42.200 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	456.000
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

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Reviews

Canonical Smiles	CC1(C(C1(C)C)C(=O)C2=CN(C3=CC=CC=C32)CCCCCO)C
IUPAC Name	[1-(5-hydroxypentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
InChIKey	AFWBYMXUEMOBRP-UHFFFAOYSA-N
INCHI	1S/C21H29NO2/c1-20(2)19(21(20,3)4)18(24)16-14-22(12-8-5-9-13-23)17-11-7-6-10-15(16)17/h6-7,10-11,14,19,23H,5,8-9,12-13H2,1-4H3
Isomeric SMILES	CC1(C(C1(C)C)C(=O)C2=CN(C3=CC=CC=C32)CCCCCO)C
PubChem CID	11515395
Molecular Weight	327.5

UR-144 N-5-hydroxypentyl , CAS No.895155-95-0

Specifications