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alpha-Methoxy-1H-indole-3-propanoic acid

PubChem CID
84128275
Structure
alpha-Methoxy-1H-indole-3-propanoic acid_small.png
alpha-Methoxy-1H-indole-3-propanoic acid_3D_Structure.png
Molecular Formula
Synonyms
  • alpha-Methoxy-1H-indole-3-propanoic acid
  • SCHEMBL26930296
  • CHEBI:183039
  • a-Methoxy-1H-indole-3-propanoic acid
  • 2-Methoxy-3-(3-indolyl)propanoic acid
Molecular Weight
219.24 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2014-10-20
  • Modify:
    2025-02-01
Description
Alpha-Methoxy-1H-indole-3-propanoic acid is a member of indoles.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
alpha-Methoxy-1H-indole-3-propanoic acid.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(1H-indol-3-yl)-2-methoxypropanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C12H13NO3/c1-16-11(12(14)15)6-8-7-13-10-5-3-2-4-9(8)10/h2-5,7,11,13H,6H2,1H3,(H,14,15)
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

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

2.1.4 SMILES

COC(CC1=CNC2=CC=CC=C21)C(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C12H13NO3
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 HMDB ID

2.3.3 Nikkaji Number

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
219.24 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
2
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
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
219.08954328 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
219.08954328 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
62.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
16
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
257
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
1
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 2012.11.26)

3.2 Experimental Properties

3.2.1 Physical Description

Solid

3.2.2 Melting Point

252 °C

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 13C NMR Spectra

Copyright
Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
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6 Pharmacology and Biochemistry

6.1 Human Metabolite Information

6.1.1 Cellular Locations

  • Cytoplasm
  • Extracellular

7 Literature

7.1 Consolidated References

7.2 Springer Nature References

7.3 Chemical Co-Occurrences in Literature

7.4 Chemical-Disease Co-Occurrences in Literature

8 Patents

8.1 Depositor-Supplied Patent Identifiers

9 Classification

9.1 ChEBI Ontology

9.2 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. ChEBI
    Alpha-Methoxy-1H-indole-3-propanoic acid
    https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:183039
  2. Human Metabolome Database (HMDB)
    LICENSE
    HMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.
    http://www.hmdb.ca/citing
    alpha-Methoxy-1H-indole-3-propanoic acid
    http://www.hmdb.ca/metabolites/HMDB0038339
  3. Japan Chemical Substance Dictionary (Nikkaji)
  4. SpectraBase
    2-METHOXY-3-(3-INDOLYL)-PROPIONIC_ACID
    https://spectrabase.com/spectrum/1zaIxi3sKif
  5. Springer Nature
  6. PubChem
  7. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS