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Caulilexin C - ≥98%, high purity , CAS No.30536-48-2
Basic Description
Specifications & Purity
≥98%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Indoles and derivatives
Subclass
Indoles
Intermediate Tree Nodes
Not available
Direct Parent
3-alkylindoles
Alternative Parents
Substituted pyrroles Benzenoids Heteroaromatic compounds Nitriles Azacyclic compounds Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
3-alkylindole - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
2-(1-methoxyindol-3-yl)acetonitrile
INCHI
InChI=1S/C11H10N2O/c1-14-13-8-9(6-7-12)10-4-2-3-5-11(10)13/h2-5,8H,6H2,1H3
InChIKey
LIJIPBYXIXTNLE-UHFFFAOYSA-N
Smiles
CON1C=C(C2=CC=CC=C21)CC#N
Isomeric SMILES
CON1C=C(C2=CC=CC=C21)CC#N
PubChem CID
11954881
Molecular Weight
186.21
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
186.210 g/mol
XLogP3
2.100
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
Exact Mass
186.079 Da
Monoisotopic Mass
186.079 Da
Topological Polar Surface Area
38.000 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
245.000
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
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