(1,3,4,9-Tetrahydro-b-carbolin-2-yl)-acetic acid methyl ester - ≥95% , CAS No.121911-03-3

CAS: 121911-03-3 Cat. No.: T1336111 Molecular Weight: 244.294 PubChem CID: 14322606

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)CN1CCC2=C(C1)NC3=CC=CC=C23
• IUPAC Name: methyl 2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)acetate
• InChIKey: QVVKPCJAOVAHNN-UHFFFAOYSA-N
• INCHI: 1S/C14H16N2O2/c1-18-14(17)9-16-7-6-11-10-4-2-3-5-12(10)15-13(11)8-16/h2-5,15H,6-9H2,1H3
• Isomeric SMILES: COC(=O)CN1CCC2=C(C1)NC3=CC=CC=C23
• PubChem CID: 14322606
• Molecular Weight: 244.294

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Pyridoindoles

• 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 acid esters Indolyl carboxylic acids and derivatives 3-alkylindoles Aralkylamines Benzenoids Pyrroles Methyl esters Heteroaromatic compounds Trialkylamines Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid ester - Beta-carboline - Indolyl carboxylic acid derivative - Alpha-amino acid or derivatives - 3-alkylindole - Indole - Aralkylamine - Benzenoid - Heteroaromatic compound - Pyrrole - Methyl ester - Tertiary amine - Amino acid or derivatives - Carboxylic acid ester - Tertiary aliphatic amine - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Amine - 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 244.290 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 244.121 Da
• Monoisotopic Mass: 244.121 Da
• Topological Polar Surface Area: 45.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 321.000
• 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