3-(1-Naphthoyl)indole - ≥98% , CAS No.109555-87-5

CAS: 109555-87-5 Cat. No.: N669704 Molecular Weight: 271.32 PubChem CID: 10355825

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Product Properties

• ALogP: 5

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C1)C(=CC=C2)C(=O)C3C4C(=CC=CC=4)NC=3
• IUPAC Name: 1H-indol-3-yl(naphthalen-1-yl)methanone
• InChIKey: QIXQGVQLBPQVOR-UHFFFAOYSA-N
• INCHI: 1S/C19H13NO/c21-19(17-12-20-18-11-4-3-9-15(17)18)16-10-5-7-13-6-1-2-8-14(13)16/h1-12,20H
• Isomeric SMILES: C1=CC=C2C(=C1)C=CC=C2C(=O)C3=CNC4=CC=CC=C43
• PubChem CID: 10355825
• Molecular Weight: 271.32

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Naphthoylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthoylindoles
• Alternative Parents: Benzoylindoles Naphthalenecarboxylic acids and derivatives Indolecarboxylic acids and derivatives Indoles Aryl ketones Substituted pyrroles Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthoylindole - Benzoylindole - 1-naphthalenecarboxylic acid or derivatives - Indolecarboxylic acid derivative - Naphthalene - Indole - Aryl ketone - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Pyrrole - Vinylogous amide - Ketone - Azacycle - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthoylindoles. These are polycyclic compounds containing an indole moiety that is N-linked to the carboxamide group attached to naphthalene.
• 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: 271.300 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 271.1 Da
• Monoisotopic Mass: 271.1 Da
• Topological Polar Surface Area: 32.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 393.000
• 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