1-Isopropyl-5-methyl-1H-indole-2,3-dione
PubChem CID
2145522
Structure
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
Chemical Structure Depiction
5-methyl-1-propan-2-ylindole-2,3-dione
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
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)
SYJHSTNDLFUIMT-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CC1=CC2=C(C=C1)N(C(=O)C2=O)C(C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C12H13NO2
Computed by PubChem 2.1 (PubChem release 2021.05.07)
620931-09-1
Property Name
Property Value
Reference
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)
Potential endocrine disrupting compound
S109 | PARCEDC | List of 7074 potential endocrine disrupting compounds (EDCs) by PARC T4.2 | DOI:10.5281/zenodo.10944198
Accession ID
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
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
Accession ID
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
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
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=SYJHSTNDLFUIMT-UHFFFAOYSA-N
- EPA DSSTox5-Methyl-1-(1-methylethyl)-1H-indole-2,3-dionehttps://comptox.epa.gov/dashboard/DTXSID00891495CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- MassBank Europe1-Isopropyl-5-methyl-1H-indole-2,3-dionehttps://massbank.eu/MassBank/Result.jsp?inchikey=SYJHSTNDLFUIMT-UHFFFAOYSA-N
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/license5-Methyl-1-(propan-2-yl)-1H-indole-2,3dionehttps://mona.fiehnlab.ucdavis.edu/spectra/browse?query=exists(compound.metaData.name:%27InChIKey%27%20and%20compound.metaData.value:%27SYJHSTNDLFUIMT-UHFFFAOYSA-N%27)
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- Thieme ChemistryLICENSEThe 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/
- Wikidata5-methyl-1-propan-2-ylindole-2,3-dionehttps://www.wikidata.org/wiki/Q63399640
- PubChem
- PATENTSCOPE (WIPO)SID 396626925https://pubchem.ncbi.nlm.nih.gov/substance/396626925
CONTENTS