Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Indanes
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Indanes
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids Pyridines and derivatives Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Indane - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Pyridine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as indanes. These are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene 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)

CYP11B2 Tchem Cytochrome P450 11B2, mitochondrial (1 Activities)

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

CYP11A1 Tclin Cytochrome P450 11A1 (1 Activities)

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

CYP19A1 Tclin Cytochrome P450 19A1 (6099 Activities)

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

Associated Targets(non-human)

Cyp11b2 Cytochrome P450 11B2 (46 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	225.280 g/mol
XLogP3	3.000
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	225.115 Da
Monoisotopic Mass	225.115 Da
Topological Polar Surface Area	33.100 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	249.000
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

Solution Calculators

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Reviews

Canonical Smiles	C1C(CC2=C1C=CC(=C2)O)CC3=CC=NC=C3
IUPAC Name	2-(pyridin-4-ylmethyl)-2,3-dihydro-1H-inden-5-ol
InChIKey	OQVIVKTTYYDAGR-UHFFFAOYSA-N
INCHI	1S/C15H15NO/c17-15-2-1-13-8-12(9-14(13)10-15)7-11-3-5-16-6-4-11/h1-6,10,12,17H,7-9H2
Isomeric SMILES	C1C(CC2=C1C=CC(=C2)O)CC3=CC=NC=C3
PubChem CID	10263082
Molecular Weight	225.28

2-(pyridin-4-ylmethyl)-2,3-dihydro-1H-inden-5-ol , CAS No.154932-75-9

Specifications