methyl 3-iodo-1H-indole-5-carboxylate , CAS No.1257847-81-6

CAS: 1257847-81-6 Cat. No.: M1021344 Molecular Weight: 301.08 EC Number: 899-936-8 PubChem CID: 50989132

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC2=C(C=C1)NC=C2I
• IUPAC Name: methyl 3-iodo-1H-indole-5-carboxylate
• InChIKey: IZPCAXPMBYCTFR-UHFFFAOYSA-N
• INCHI: 1S/C10H8INO2/c1-14-10(13)6-2-3-9-7(4-6)8(11)5-12-9/h2-5,12H,1H3
• Isomeric SMILES: COC(=O)C1=CC2=C(C=C1)NC=C2I
• PubChem CID: 50989132
• Molecular Weight: 301.08

Taxonomic Classification

Taxonomy Tree

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

• 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: Indoles Fatty acid esters Substituted pyrroles Benzenoids Methyl esters Heteroaromatic compounds Enoate esters Amino acids and derivatives Vinyl iodides Monocarboxylic acids and derivatives Iodoalkenes Dialkylamines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid - Indole - Fatty acid ester - Fatty acyl - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Pyrrole - Carboxylic acid ester - Amino acid or derivatives - Azacycle - Iodoalkene - Haloalkene - Vinyl iodide - Vinyl halide - Secondary amine - Monocarboxylic acid or derivatives - Secondary aliphatic amine - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organoiodide - Organohalogen compound - Amine - 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

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: 301.080 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 300.96 Da
• Monoisotopic Mass: 300.96 Da
• Topological Polar Surface Area: 42.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 234.000
• 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