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N-cyclohexyl-2-(1H-indol-3-yl)-2-oxoacetamide

PubChem CID
2068180
Structure
N-cyclohexyl-2-(1H-indol-3-yl)-2-oxoacetamide_small.png
N-cyclohexyl-2-(1H-indol-3-yl)-2-oxoacetamide_3D_Structure.png
Molecular Formula
Synonyms
  • N-cyclohexyl-2-(1H-indol-3-yl)-2-oxoacetamide
  • MLS001124912
  • CHEMBL566489
  • RHKKRPHBYSHRHN-UHFFFAOYSA-N
  • STK734992
Molecular Weight
270.33 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-07-14
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
N-cyclohexyl-2-(1H-indol-3-yl)-2-oxoacetamide.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-cyclohexyl-2-(1H-indol-3-yl)-2-oxoacetamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C16H18N2O2/c19-15(16(20)18-11-6-2-1-3-7-11)13-10-17-14-9-5-4-8-12(13)14/h4-5,8-11,17H,1-3,6-7H2,(H,18,20)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

RHKKRPHBYSHRHN-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C1CCC(CC1)NC(=O)C(=O)C2=CNC3=CC=CC=C32
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C16H18N2O2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 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
270.33 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
3.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
270.136827821 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
270.136827821 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
62Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
20
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
377
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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 2021.10.14)

3.2 Experimental Properties

3.2.1 Solubility

1.1 [ug/mL] (The mean of the results at pH 7.4)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 2
NIST Number
310616
Library
Main library
Total Peaks
71
m/z Top Peak
144
m/z 2nd Highest
116
m/z 3rd Highest
270
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2 of 2
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.2 UV Spectra

4.2.1 UV-VIS Spectra

Copyright
Copyright © 2008-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.3 IR Spectra

4.3.1 FTIR Spectra

Technique
KBr WAFER
Source of Sample
A. Da Settimo, University of Pisa, Pisa, Italy
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Chemical Vendors

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 Chemical Co-Occurrences in Patents

8 Biological Test Results

8.1 BioAssay Results

9 Classification

9.1 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. Burnham Center for Chemical Genomics
  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. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    Acetamide, N-cyclohexyl-2-(1H-indol-3-yl)-2-oxo-
    http://www.nist.gov/srd/nist1a.cfm
  4. SpectraBase
    Acetamide, N-cyclohexyl-2-(1H-indol-3-yl)-2-oxo-
    https://spectrabase.com/spectrum/25txnoaHnJi
    N-CYCLOHEXYL-3-INDOLEGLYOXYLAMIDE
    https://spectrabase.com/spectrum/7MRWpQOHmiu
    N-cyclohexyl-3-indoleglyoxylamide
    https://spectrabase.com/spectrum/4dAo0wuzBLR
  5. PubChem
  6. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS