Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Indoles and derivatives
Subclass	Indolecarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Indolecarboxylic acids
Alternative Parents	Indolines Benzenoids Secondary carboxylic acid amides Lactams Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Indolecarboxylic acid - Dihydroindole - Benzenoid - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as indolecarboxylic acids. These are compounds containing a carboxylic acid group 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

3D Structure

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

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Analytical Chart:

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2 results found

Lot Number	Certificate Type	Date	Item
A2118037	Certificate of Analysis	Nov 02, 2023	O176159
B2212037	Certificate of Analysis	Feb 18, 2022	O176159

Chemical and Physical Properties

Molecular Weight	177.160 g/mol
XLogP3	0.700
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	177.043 Da
Monoisotopic Mass	177.043 Da
Topological Polar Surface Area	66.400 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	251.000
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

Solution Calculators

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Reviews

Pubchem Sid	504764736
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504764736
Canonical Smiles	C1C2=C(C=C(C=C2)C(=O)O)NC1=O
IUPAC Name	2-oxo-1,3-dihydroindole-6-carboxylic acid
InChIKey	IIKVTJWRBSYRSA-UHFFFAOYSA-N
INCHI	1S/C9H7NO3/c11-8-4-5-1-2-6(9(12)13)3-7(5)10-8/h1-3H,4H2,(H,10,11)(H,12,13)
Isomeric SMILES	C1C2=C(C=C(C=C2)C(=O)O)NC1=O
Molecular Weight	177.159
Reaxy-Rn	140120
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=140120&ln=

2-oxo-2,3-dihydro-1H-indole-6-carboxylic acid - ≥97% , CAS No.334952-09-9

Specifications