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1-(tert-Butoxycarbonyl)-2，3，4，9-tetrahydro-1H-pyrido[3，4-b]indole-3-carboxylic acid - ≥95%, high purity , CAS No.123910-26-9
Basic Description
Specifications & Purity
≥95%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Indoles and derivatives
Subclass
Pyridoindoles
Intermediate Tree Nodes
Not available
Direct Parent
Beta carbolines
Alternative Parents
Alpha amino acids and derivatives 3-alkylindoles Benzenoids Pyrroles Heteroaromatic compounds Carbamate esters Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Beta-carboline - Alpha-amino acid or derivatives - 3-alkylindole - Indole - Benzenoid - Pyrrole - Carbamic acid ester - Heteroaromatic compound - Carbonic acid derivative - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organic oxide - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as beta carbolines. These are compounds containing a 9H-pyrido[3,4-b]indole moiety.
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.
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
INCHI
InChI=1S/C17H20N2O4/c1-17(2,3)23-16(22)19-9-13-11(8-14(19)15(20)21)10-6-4-5-7-12(10)18-13/h4-7,14,18H,8-9H2,1-3H3,(H,20,21)/t14-/m1/s1
InChIKey
FHEPEWKHTOVVAT-CQSZACIVSA-N
Smiles
CC(C)(C)OC(=O)N1CC2=C(CC1C(=O)O)C3=CC=CC=C3N2
Isomeric SMILES
CC(C)(C)OC(=O)N1CC2=C(C[C@@H]1C(=O)O)C3=CC=CC=C3N2
PubChem CID
1268156
Molecular Weight
316.36
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
316.350 g/mol
XLogP3
2.400
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
316.142 Da
Monoisotopic Mass
316.142 Da
Topological Polar Surface Area
82.600 Ų
Heavy Atom Count
23
Formal Charge
0
Complexity
487.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
1
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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