1H-indol-3-yl[(3-methylbutyl)amino]acetic acid - ≥95% , CAS No.1214860-66-8

CAS: 1214860-66-8 Cat. No.: H959198 Molecular Weight: 260.34 PubChem CID: 45490487

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)CCNC(C1=CNC2=CC=CC=C21)C(=O)O
• IUPAC Name: 2-(1H-indol-3-yl)-2-(3-methylbutylamino)acetic acid
• InChIKey: CSSNEFYHYSDKOT-UHFFFAOYSA-N
• INCHI: 1S/C15H20N2O2/c1-10(2)7-8-16-14(15(18)19)12-9-17-13-6-4-3-5-11(12)13/h3-6,9-10,14,16-17H,7-8H2,1-2H3,(H,18,19)
• Isomeric SMILES: CC(C)CCNC(C1=CNC2=CC=CC=C21)C(=O)O
• PubChem CID: 45490487
• Molecular Weight: 260.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indolyl carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolyl carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indole-3-acetic acid derivatives
• Alternative Parents: Alpha amino acids 3-alkylindoles Aralkylamines Substituted pyrroles Benzenoids Heteroaromatic compounds Amino acids Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole-3-acetic acid derivative - Alpha-amino acid - Alpha-amino acid or derivatives - 3-alkylindole - Indole - Aralkylamine - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Azacycle - Monocarboxylic acid or derivatives - Secondary amine - Amine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indole-3-acetic acid derivatives. These are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole.
• 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: 260.329 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 260.152 Da
• Monoisotopic Mass: 260.152 Da
• Topological Polar Surface Area: 65.099 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 307.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1