Boc-(S)-2-amino-3-(3-indolyl)-propionitrile - ≥95% , CAS No.138165-79-4

CAS: 138165-79-4 Cat. No.: B1341787 PubChem CID: 2756036

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)C#N
• IUPAC Name: tert-butyl N-[(1S)-1-cyano-2-(1H-indol-3-yl)ethyl]carbamate
• InChIKey: MNHHXZGOLWLBJG-LBPRGKRZSA-N
• INCHI: 1S/C16H19N3O2/c1-16(2,3)21-15(20)19-12(9-17)8-11-10-18-14-7-5-4-6-13(11)14/h4-7,10,12,18H,8H2,1-3H3,(H,19,20)/t12-/m0/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C#N
• Alternate CAS: 138165-79-4
• PubChem CID: 2756036

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-alkylindoles
• Alternative Parents: Substituted pyrroles Benzenoids Heteroaromatic compounds Carbamate esters Organic carbonic acids and derivatives Nitriles Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-alkylindole - Substituted pyrrole - Benzenoid - Pyrrole - Carbamic acid ester - Heteroaromatic compound - Carbonic acid derivative - Azacycle - Nitrile - Carbonitrile - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
• 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: 285.340 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 285.148 Da
• Monoisotopic Mass: 285.148 Da
• Topological Polar Surface Area: 77.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 421.000
• 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