An official website of the United States government

1-Isopropyl-5-methyl-1H-indole-2,3-dione

PubChem CID
2145522
Structure
1-Isopropyl-5-methyl-1H-indole-2,3-dione_small.png
1-Isopropyl-5-methyl-1H-indole-2,3-dione_3D_Structure.png
Molecular Formula
Synonyms
  • 1-Isopropyl-5-methyl-1H-indole-2,3-dione
  • 620931-09-1
  • 1-isopropyl-5-methylindoline-2,3-dione
  • SCHEMBL20254407
  • DTXSID00891495
Molecular Weight
203.24 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-07-14
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-Isopropyl-5-methyl-1H-indole-2,3-dione.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-methyl-1-propan-2-ylindole-2,3-dione
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C12H13NO2/c1-7(2)13-10-5-4-8(3)6-9(10)11(14)12(13)15/h4-7H,1-3H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

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

2.1.4 SMILES

CC1=CC2=C(C=C1)N(C(=O)C2=O)C(C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C12H13NO2
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 CAS

620931-09-1

2.3.2 DSSTox Substance ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
203.24 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.1
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
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
203.094628657 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
203.094628657 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
37.4 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
15
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
298
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 2011.04.04)

3.2 Chemical Classes

3.2.1 Endocrine Disruptors

Potential endocrine disrupting compound
S109 | PARCEDC | List of 7074 potential endocrine disrupting compounds (EDCs) by PARC T4.2 | DOI:10.5281/zenodo.10944198

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 LC-MS

1 of 6
View All
Authors
S. Neumann: IPB-Halle, Germany & E. Schymanski: Eawag, Switzerland
Instrument
LTQ-Orbitrap
Instrument Type
LC-APCI-ITFT
MS Level
MS2
Ionization Mode
POSITIVE
Ionization
APCI
Collision Energy
90 HCD
Retention Time
13.08 min
Precursor m/z
204.101
Precursor Adduct
[M+H]+
Top 5 Peaks

162.0542 999

106.0643 397

116.0487 349

144.0436 220

79.0535 165

Thumbnail
Thumbnail
License
CC BY
Reference
Schymanski, E.; Neumann, S. The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions. Metabolites 2013, 3 (3), 517-38. DOI:10.3390/metabo3030517
2 of 6
View All
Authors
S. Neumann: IPB-Halle, Germany & E. Schymanski: Eawag, Switzerland
Instrument
LTQ-Orbitrap
Instrument Type
LC-APCI-ITFT
MS Level
MS2
Ionization Mode
POSITIVE
Ionization
APCI
Collision Energy
120 HCD
Retention Time
13.08 min
Precursor m/z
204.101
Precursor Adduct
[M+H]+
Top 5 Peaks

89.0379 999

116.0488 919

79.0535 666

106.0644 576

91.0535 560

Thumbnail
Thumbnail
License
CC BY
Reference
Schymanski, E.; Neumann, S. The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions. Metabolites 2013, 3 (3), 517-38. DOI:10.3390/metabo3030517

6 Chemical Vendors

7 Literature

7.1 Consolidated References

7.2 Thieme References

7.3 Chemical Co-Occurrences in Literature

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 WIPO PATENTSCOPE

9 Biological Test Results

9.1 BioAssay Results

10 Classification

10.1 NORMAN Suspect List Exchange Classification

10.2 EPA DSSTox Classification

11 Information Sources

  1. EPA DSSTox
    5-Methyl-1-(1-methylethyl)-1H-indole-2,3-dione
    https://comptox.epa.gov/dashboard/DTXSID00891495
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  2. MassBank Europe
  3. MassBank of North America (MoNA)
    LICENSE
    The content of the MoNA database is licensed under CC BY 4.0.
    https://mona.fiehnlab.ucdavis.edu/documentation/license
  4. NORMAN Suspect List Exchange
    LICENSE
    Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
    https://creativecommons.org/licenses/by/4.0/
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  5. Thieme Chemistry
    LICENSE
    The Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc-nd/4.0/
  6. Wikidata
    5-methyl-1-propan-2-ylindole-2,3-dione
    https://www.wikidata.org/wiki/Q63399640
  7. PubChem
  8. PATENTSCOPE (WIPO)
CONTENTS