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1-(3,3-dimethyl-6-nitro-2,3-dihydro-1H-indol-1-yl)ethan-1-one - 97%, high purity , CAS No.453562-68-0

COA

Grade & Purity:

≥97%

Cas Number: 453562-68-0
Molecular Weight: 234.255
PubChem CID: 16127418

In stock

Item Number

D176514

Grouped product items
SKU	Size	Availability	Price
D176514-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$687.90
D176514-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,236.90
D176514-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$3,479.90
D176514-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$12,189.90

Basic Description

Synonyms	1-(3,3-dimethyl-6-nitroindolin-1-yl)ethanone \| 453562-68-0 \| 1-(3,3-DIMETHYL-6-NITRO-2H-INDOL-1-YL)ETHANONE \| MFCD07636645 \| 1-(3,3-Dimethyl-6-nitro-2,3-dihydro-1H-indol-1-yl)ethan-1-one \| 1-Acetyl-3,3-dimethyl-6-nitroindoline \| SCHEMBL397584 \| DTXSID90583135 \| WFZCJZLWN
Specifications & Purity	≥97%
Storage Temp	Room temperature
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Indoles and derivatives

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Indoles and derivatives
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Indoles and derivatives
Alternative Parents	Nitroaromatic compounds Benzenoids Tertiary carboxylic acid amides Acetamides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Indole or derivatives - Nitroaromatic compound - Benzenoid - Tertiary carboxylic acid amide - Acetamide - Carboxamide group - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Organic oxoazanium - Azacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Organic salt - Organic cation - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole 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

Names and Identifiers

IUPAC Name	1-(3,3-dimethyl-6-nitro-2H-indol-1-yl)ethanone
INCHI	InChI=1S/C12H14N2O3/c1-8(15)13-7-12(2,3)10-5-4-9(14(16)17)6-11(10)13/h4-6H,7H2,1-3H3
InChIKey	WFZCJZLWNBAQDW-UHFFFAOYSA-N
Smiles	CC(=O)N1CC(C2=C1C=C(C=C2)[N+](=O)[O-])(C)C
Isomeric SMILES	CC(=O)N1CC(C2=C1C=C(C=C2)[N+](=O)[O-])(C)C
Molecular Weight	234.255
Reaxy-Rn	10666406
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10666406&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	234.250 g/mol
XLogP3	2.000
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	234.1 Da
Monoisotopic Mass	234.1 Da
Topological Polar Surface Area	66.100 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	348.000
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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