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3-(1H-Indol-4-yl)benzoic acid - 97%, high purity , CAS No.442562-80-3
Basic Description
Synonyms
3-(1H-Indol-4-yl)benzoic acid | 442562-80-3 | 3-(1H-Indol-4-yl)benzoicacid | 3-(1H-indol-4-yl)-benzoic acid | SCHEMBL6319628 | DTXSID40626480 | JIDDTZCMXFNWAB-UHFFFAOYSA-N | MFCD13177530 | AKOS015854413 | BS-22961 | A872572
Specifications & Purity
≥97%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Indoles and derivatives
Subclass
Indoles
Intermediate Tree Nodes
Not available
Direct Parent
Indoles
Alternative Parents
Benzoic acids Benzoyl derivatives Pyrroles Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Benzoic acid or derivatives - Benzoic acid - Indole - Benzoyl - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Pyrrole - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - 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
3-(1H-indol-4-yl)benzoic acid
INCHI
InChI=1S/C15H11NO2/c17-15(18)11-4-1-3-10(9-11)12-5-2-6-14-13(12)7-8-16-14/h1-9,16H,(H,17,18)
InChIKey
JIDDTZCMXFNWAB-UHFFFAOYSA-N
Smiles
C1=CC(=CC(=C1)C(=O)O)C2=C3C=CNC3=CC=C2
Isomeric SMILES
C1=CC(=CC(=C1)C(=O)O)C2=C3C=CNC3=CC=C2
Molecular Weight
237.3
Reaxy-Rn
14087836
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14087836&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
237.250 g/mol
XLogP3
3.200
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
Exact Mass
237.079 Da
Monoisotopic Mass
237.079 Da
Topological Polar Surface Area
53.100 Ų
Heavy Atom Count
18
Formal Charge
0
Complexity
318.000
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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