Ethyl 5-nitroindole-2-carboxylate - ≥98% , CAS No.16732-57-3

CAS: 16732-57-3 Cat. No.: E181961 Molecular Weight: 234.2 EC Number: 674-199-3

GRADE & PURITY ≥98%

Synonyms

AC-7290 | ethyl 5-nitro-2-indolecarboxylate | SCHEMBL110363 | L-glutamic acid-di tert.-butylester hydrochloride | (-)-N-(2-(((8S)-1,6,7,8-Tetrahydro-2H-indeno(5,4-b)furan-8-yl)ethyl)propanamide | SCHEMBL656156 | MFCD00216477 | AKOS000183394 | E1176 | ethy

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

AC-7290 | ethyl 5-nitro-2-indolecarboxylate | SCHEMBL110363 | L-glutamic acid-di tert.-butylester hydrochloride | (-)-N-(2-(((8S)-1, 6, 7, 8-Tetrahydro-2H-indeno(5, 4-b)furan-8-yl)ethyl)propanamide | SCHEMBL656156 | MFCD00216477 | AKOS000183394 | E1176 | ethy

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488189227
• Canonical Smiles: CCOC(=O)C1=CC2=C(N1)C=CC(=C2)[N+](=O)[O-]
• IUPAC Name: ethyl 5-nitro-1H-indole-2-carboxylate
• InChIKey: DVFJMQCNICEPAI-UHFFFAOYSA-N
• INCHI: 1S/C11H10N2O4/c1-2-17-11(14)10-6-7-5-8(13(15)16)3-4-9(7)12-10/h3-6,12H,2H2,1H3
• Isomeric SMILES: CCOC(=O)C1=CC2=C(N1)C=CC(=C2)[N+](=O)[O-]
• Molecular Weight: 234.2
• Reaxy-Rn: 225290
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=225290&ln=

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 and derivatives
• Alternative Parents: Indoles Pyrrole carboxylic acids and derivatives Nitroaromatic compounds Substituted pyrroles Benzenoids Heteroaromatic compounds Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - Indole - Nitroaromatic compound - Pyrrole-2-carboxylic acid or derivatives - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Organic nitro compound - Carboxylic acid ester - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Organic oxoazanium - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. These are compounds containing a carboxylic acid group (or a derivative thereof) 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

• Sensitivity: Air Sensitive
• Melt Point(°C): 224 °C
• Molecular Weight: 234.210 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 234.064 Da
• Monoisotopic Mass: 234.064 Da
• Topological Polar Surface Area: 87.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 315.000
• 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