rac-N-((1R,2R,3R)-6-methoxy-2-methyl-3'-oxo-2,3-dihydrospiro[indene-1,1'-isoindolin]-3-yl)benzamide

This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
InChI descriptor[cheminf_000113]: InChI=1S/C25H22N2O3/c1-15-22(26-23(28)16-8-4-3-5-9-16)18-13-12-17(30-2)14-21(18)25(15)20-11-7-6-10-19(20)24(29)27-25/h3-15,22H,1-2H3,(H,26,28)(H,27,29)/t15-,22-,25+/m1/s1, and canonical SMILES descriptor[cheminf_000007]: COc1ccc2c(c1)[C@]1(NC(=O)c3c1cccc3)[C@@H]([C@H]2NC(=O)c1ccccc1)C, and by the IUPAC name[cheminf_000107]: .

The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:

The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-37513

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 220.0 (°C)
Boiling point descriptor[CHEMINF_000257]:
Refractive index descriptor[CHEMINF_000253]:

The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:

CHMO:0000473 | atmospheric pressure chemical ionisation mass spectrometry (APCI MS)

CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)

CHMO:0000498 | high-resolution mass spectrometry (HRMS)

CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)

CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)

The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID:

Used ontologies:
CHEBI - Chemical Entities of Biological Interest
CHEMINF - chemical information ontology (information entities about chemical entities)
CHMO - Chemical Methods Ontology
OBI - Ontology for Biomedical Investigations