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6-Isopropylindole-3-carboxaldehyde - 97%, high purity , CAS No.170489-34-6
Basic Description
Synonyms
MFCD20662814 | 6-isopropylindole-3-carbaldehyde | F15905 | AS-47731 | AKOS023811740 | 6-ISOPROPYLINDOLE-3-CARBOXALDEHYDE, 97% | SCHEMBL3433878 | J-010628 | 6-propan-2-yl-1H-indole-3-carbaldehyde | 6-Isopropylindole-3-carboxaldehyde | 6-isopropyl-1h-indole
Specifications & Purity
≥97%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Indoles and derivatives
Subclass
Indoles
Intermediate Tree Nodes
Not available
Direct Parent
Indoles
Alternative Parents
Cumenes Aryl-aldehydes Substituted pyrroles Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Cumene - Indole - Aryl-aldehyde - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Vinylogous amide - Azacycle - Hydrocarbon derivative - Organic oxide - Aldehyde - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
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.
Names and Identifiers
IUPAC Name
6-propan-2-yl-1H-indole-3-carbaldehyde
INCHI
InChI=1S/C12H13NO/c1-8(2)9-3-4-11-10(7-14)6-13-12(11)5-9/h3-8,13H,1-2H3
InChIKey
KAJUTJHDGBYGSL-UHFFFAOYSA-N
Smiles
CC(C)C1=CC2=C(C=C1)C(=CN2)C=O
Isomeric SMILES
CC(C)C1=CC2=C(C=C1)C(=CN2)C=O
WGK Germany
3
Molecular Weight
187.24
Reaxy-Rn
13832432
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13832432&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
187.240 g/mol
XLogP3
2.800
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
2
Exact Mass
187.1 Da
Monoisotopic Mass
187.1 Da
Topological Polar Surface Area
32.900 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
214.000
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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