An official website of the United States government

6-(2-Piperidinoethyl)-6H-indolo[2,3-B]quinoxaline

PubChem CID
694507
Structure
6-(2-Piperidinoethyl)-6H-indolo[2,3-B]quinoxaline_small.png
6-(2-Piperidinoethyl)-6H-indolo[2,3-B]quinoxaline_3D_Structure.png
Molecular Formula
Synonyms
  • 6-[2-(1-Piperidinyl)ethyl]-6H-indolo[2,3-b]quinoxaline
  • ChemDiv1_005104
  • Oprea1_477295
  • Oprea1_531649
  • CHEMBL1098691
Molecular Weight
330.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-07-07
  • Modify:
    2024-12-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
6-(2-Piperidinoethyl)-6H-indolo[2,3-B]quinoxaline.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-(2-piperidin-1-ylethyl)indolo[3,2-b]quinoxaline
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C21H22N4/c1-6-12-24(13-7-1)14-15-25-19-11-5-2-8-16(19)20-21(25)23-18-10-4-3-9-17(18)22-20/h2-5,8-11H,1,6-7,12-15H2
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

HFWVWBPZEAYHMA-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

C1CCN(CC1)CCN2C3=CC=CC=C3C4=NC5=CC=CC=C5N=C42
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C21H22N4
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 ChEMBL ID

2.3.3 DSSTox Substance 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
330.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
330.18444672 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
330.18444672 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
34Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
25
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
449
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

Source of Spectrum
F2-45-1241-14
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

6 Chemical Vendors

7 Patents

7.1 Depositor-Supplied Patent Identifiers

8 Biological Test Results

8.1 BioAssay Results

9 Classification

9.1 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    6-[2-(1-Piperidinyl)ethyl]-6H-indolo[2,3-b]quinoxaline
    https://commonchemistry.cas.org/detail?cas_rn=59184-60-0
  2. EPA DSSTox
    6-[2-(1-Piperidinyl)ethyl]-6H-indolo[2,3-b]quinoxaline
    https://comptox.epa.gov/dashboard/DTXSID101208252
  3. 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
  4. SpectraBase
    6-(2-Piperidin-1-yl-ethyl)-6H-indolo[2,3-b]quinoxaline
    https://spectrabase.com/spectrum/GSnLeaW8vKV
  5. PubChem
  6. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS