Ethyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate , CAS No.629662-23-3

CAS: 629662-23-3 Cat. No.: E669062 Molecular Weight: 424.4 PubChem CID: 10025364

Synonyms

ethyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate | ethyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate | Azepino[4,5-b]indole-5-carboxylic acid, 3-(3,4-difluorobenzoyl)-1,

Storage

Room temperature

Specifications

Synonyms

ethyl 3-(3, 4-difluorobenzoyl)-1, 1-dimethyl-1, 2, 3, 6-tetrahydroazepino[4, 5-b]indole-5-carboxylate | ethyl 3-(3, 4-difluorobenzoyl)-1, 1-dimethyl-2, 6-dihydroazepino[4, 5-b]indole-5-carboxylate | Azepino[4, 5-b]indole-5-carboxylic acid, 3-(3, 4-difluorobenzoyl)-1,

Storage

Room temperature

Product Properties

• ALogP: 4.6

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CN(CC(C2=C1NC3=CC=CC=C32)(C)C)C(=O)C4=CC(=C(C=C4)F)F
• IUPAC Name: ethyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
• InChIKey: NVFAURZVYMEWBH-UHFFFAOYSA-N
• INCHI: 1S/C24H22F2N2O3/c1-4-31-23(30)16-12-28(22(29)14-9-10-17(25)18(26)11-14)13-24(2,3)20-15-7-5-6-8-19(15)27-21(16)20/h5-12,27H,4,13H2,1-3H3
• Isomeric SMILES: CCOC(=O)C1=CN(CC(C2=C1NC3=CC=CC=C32)(C)C)C(=O)C4=CC(=C(C=C4)F)F
• PubChem CID: 10025364
• Molecular Weight: 424.4

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: 3-halobenzoic acids and derivatives 4-halobenzoic acids and derivatives Benzamides Benzoyl derivatives Azepines Fluorobenzenes Aryl fluorides Heteroaromatic compounds Tertiary carboxylic acid amides Enoate esters Pyrroles Vinylogous amides Monocarboxylic acids and derivatives Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organonitrogen compounds Organic oxides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-alkylindole - Benzoic acid or derivatives - Benzamide - Benzoyl - Fluorobenzene - Halobenzene - Azepine - Benzenoid - Aryl fluoride - Monocyclic benzene moiety - Aryl halide - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Heteroaromatic compound - Pyrrole - Tertiary carboxylic acid amide - Carboxylic acid ester - Carboxamide group - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organohalogen compound - Carbonyl group - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - 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

Associated Targets(Human)

NR1H4 Tclin Bile acid receptor (3 Activities)

Discover Target: NR1H4

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 424.400 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 424.16 Da
• Monoisotopic Mass: 424.16 Da
• Topological Polar Surface Area: 62.400 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 740.000
• 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