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2，3-Dimethyl-7-nitro-1H-indole - ≥98%, high purity , CAS No.41018-86-4
Basic Description
Specifications & Purity
≥98%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Indoles and derivatives
Subclass
Indoles
Intermediate Tree Nodes
3-alkylindoles
Direct Parent
3-methylindoles
Alternative Parents
Nitroaromatic compounds Substituted pyrroles Benzenoids Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
3-methylindole - Nitroaromatic compound - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Pyrrole - Organic nitro compound - C-nitro compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as 3-methylindoles. These are aromatic heterocyclic compounds that contain an indole moiety substituted at the 3-position with a methyl group.
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
2,3-dimethyl-7-nitro-1H-indole
INCHI
InChI=1S/C10H10N2O2/c1-6-7(2)11-10-8(6)4-3-5-9(10)12(13)14/h3-5,11H,1-2H3
InChIKey
ONCCVOJTXZBTDY-UHFFFAOYSA-N
Smiles
CC1=C(NC2=C1C=CC=C2[N+](=O)[O-])C
Isomeric SMILES
CC1=C(NC2=C1C=CC=C2[N+](=O)[O-])C
PubChem CID
38742
Molecular Weight
189.19
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
190.200 g/mol
XLogP3
2.600
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
0
Exact Mass
190.074 Da
Monoisotopic Mass
190.074 Da
Topological Polar Surface Area
61.600 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
239.000
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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