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tert-Butyl 6-cyano-2-(2-(4-ethyl-3-iodophenyl)propan-2-yl)-1H-indole-3-carboxylate - ≥98%, high purity , CAS No.1256584-75-4

COA

Grade & Purity:

≥98%

Cas Number: 1256584-75-4
Molecular Weight: 514.4
EC Number: 812-677-7
PubChem CID: 66835052

In stock

Item Number

T734608

Grouped product items
SKU	Size	Availability	Price
T734608-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$26.90
T734608-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$65.90
T734608-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$228.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Indoles and derivatives
    - Subclass Indolecarboxylic acids and derivatives

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Indoles and derivatives
Subclass	Indolecarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Indolecarboxylic acids and derivatives
Alternative Parents	Phenylpropanes Indoles Pyrrole carboxylic acids and derivatives Iodobenzenes Substituted pyrroles Aryl iodides Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Nitriles Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organoiodides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Indolecarboxylic acid derivative - Phenylpropane - Indole - Pyrrole-3-carboxylic acid or derivatives - Iodobenzene - Halobenzene - Benzenoid - Substituted pyrrole - Monocyclic benzene moiety - Aryl iodide - Aryl halide - Heteroaromatic compound - Vinylogous amide - Pyrrole - Carboxylic acid ester - Azacycle - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organoiodide - Organohalogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. These are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.
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	tert-butyl 6-cyano-2-[2-(4-ethyl-3-iodophenyl)propan-2-yl]-1H-indole-3-carboxylate
INCHI	InChI=1S/C25H27IN2O2/c1-7-16-9-10-17(13-19(16)26)25(5,6)22-21(23(29)30-24(2,3)4)18-11-8-15(14-27)12-20(18)28-22/h8-13,28H,7H2,1-6H3
InChIKey	QJJFMODIDDQXRV-UHFFFAOYSA-N
Smiles	CCC1=C(C=C(C=C1)C(C)(C)C2=C(C3=C(N2)C=C(C=C3)C#N)C(=O)OC(C)(C)C)I
Isomeric SMILES	CCC1=C(C=C(C=C1)C(C)(C)C2=C(C3=C(N2)C=C(C=C3)C#N)C(=O)OC(C)(C)C)I
Alternate CAS	1256584-75-4
PubChem CID	66835052
Molecular Weight	514.4

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	514.400 g/mol
XLogP3	6.900
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	514.112 Da
Monoisotopic Mass	514.112 Da
Topological Polar Surface Area	65.900 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	676.000
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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