Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Indenes and isoindenes
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Indenes and isoindenes
Alternative Parents	Aryl ketones Benzene and substituted derivatives Vinylogous amides Enamines Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
Molecular Framework	Aromatic homopolycyclic compounds
Substituents	Indene - Aryl ketone - Monocyclic benzene moiety - Vinylogous amide - Ketone - Enamine - Amine - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homopolycyclic compound
Description	This compound belongs to the class of organic compounds known as indenes and isoindenes. These are compounds containing an indene moiety(which consists of a cyclopentadiene fused to a benzene ring), or a isoindene moiety (which consists of a cyclopentadiene fused to cyclohexadiene 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

3D Structure

Associated Targets(Human)

IDO1 Tchem Indoleamine 2,3-dioxygenase (6650 Activities)

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

Associated Targets(non-human)

Plasmodium berghei (192651 Activities)

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

LLTC cell line (101 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:

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1 results found

Lot Number	Certificate Type	Date	Item
G2131091	Certificate of Analysis	May 17, 2024	B301168

Chemical and Physical Properties

Melt Point(°C)	271-273°C
Molecular Weight	221.250 g/mol
XLogP3	2.600
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	221.084 Da
Monoisotopic Mass	221.084 Da
Topological Polar Surface Area	43.100 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	352.000
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

Pubchem Sid	504758338
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504758338
Canonical Smiles	C1=CC=C(C=C1)C2=C(C3=CC=CC=C3C2=O)N
IUPAC Name	3-amino-2-phenylinden-1-one
InChIKey	HLEKBTIHDXNOQP-UHFFFAOYSA-N
INCHI	1S/C15H11NO/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9H,16H2
Isomeric SMILES	C1=CC=C(C=C1)C2=C(C3=CC=CC=C3C2=O)N
Molecular Weight	221.259
Reaxy-Rn	1875348
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1875348&ln=

3-Amino-2-phenylindenone - ≥95% , CAS No.1947-47-3

Specifications