An official website of the United States government

N'-(5-bromo-2-oxo-3-indolyl)-2-[2-(trifluoromethyl)-1-benzimidazolyl]acetohydrazide

PubChem CID
3931896
Structure
N'-(5-bromo-2-oxo-3-indolyl)-2-[2-(trifluoromethyl)-1-benzimidazolyl]acetohydrazide_small.png
N'-(5-bromo-2-oxo-3-indolyl)-2-[2-(trifluoromethyl)-1-benzimidazolyl]acetohydrazide_3D_Structure.png
Molecular Formula
Synonyms
  • MLS000392962
  • SMR000248083
  • N'-(5-bromo-2-oxo-3-indolyl)-2-[2-(trifluoromethyl)-1-benzimidazolyl]acetohydrazide
  • MLS003913882
  • CHEMBL1388831
Molecular Weight
466.2 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-09-12
  • Modify:
    2024-12-21
Description
N'-(5-bromo-2-oxo-3-indolyl)-2-[2-(trifluoromethyl)-1-benzimidazolyl]acetohydrazide is an organooxygen compound and an organonitrogen compound. It is functionally related to an alpha-amino acid.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
N'-(5-bromo-2-oxo-3-indolyl)-2-[2-(trifluoromethyl)-1-benzimidazolyl]acetohydrazide.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C18H11BrF3N5O2/c19-9-5-6-11-10(7-9)15(16(29)23-11)26-25-14(28)8-27-13-4-2-1-3-12(13)24-17(27)18(20,21)22/h1-7,23,29H,8H2
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

UCQHXQGMILVZKU-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

C1=CC=C2C(=C1)N=C(N2CC(=O)N=NC3=C(NC4=C3C=C(C=C4)Br)O)C(F)(F)F
Computed by OEChem 2.3.0 (PubChem release 2024.11.20)

2.2 Molecular Formula

C18H11BrF3N5O2
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 ChEMBL ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
466.2 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
5
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
465.00482 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
465.00482 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
95.6Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
29
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
651
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

5 Chemical Vendors

6 Biological Test Results

6.1 BioAssay Results

7 Classification

7.1 ChEBI Ontology

7.2 PFAS and Fluorinated Organic Compounds in PubChem

7.3 MolGenie Organic Chemistry Ontology

8 Information Sources

  1. ChEBI
    N'-(5-bromo-2-oxo-3-indolyl)-2-[2-(trifluoromethyl)-1-benzimidazolyl]acetohydrazide
    https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:116618
  2. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  3. PubChem
  4. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS