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Indoline, 1,3,3-trimethyl-2-((phenylazo)methylene)-, glycolate

PubChem CID
44149226
Structure
Indoline, 1,3,3-trimethyl-2-((phenylazo)methylene)-, glycolate_small.png
Indoline, 1,3,3-trimethyl-2-((phenylazo)methylene)-, glycolate_3D_Structure.png
Molecular Formula
Synonyms
  • Indoline, 1,3,3-trimethyl-2-((phenylazo)methylene)-, glycolate
  • 79313-78-3
Molecular Weight
353.4 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2009-08-20
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Indoline, 1,3,3-trimethyl-2-((phenylazo)methylene)-, glycolate.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-hydroxyacetic acid;phenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]diazene
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C18H19N3.C2H4O3/c1-18(2)15-11-7-8-12-16(15)21(3)17(18)13-19-20-14-9-5-4-6-10-14;3-1-2(4)5/h4-13H,1-3H3;3H,1H2,(H,4,5)/b17-13+,20-19?;
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

OTRAOTFWRWBUCS-FXHJVEJLSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CC\1(C2=CC=CC=C2N(/C1=C/N=NC3=CC=CC=C3)C)C.C(C(=O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C20H23N3O3
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

79313-78-3

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
353.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
353.17394160 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
353.17394160 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
85.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
26
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
458
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
1
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
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Use and Manufacturing

6.1 General Manufacturing Information

EPA TSCA Commercial Activity Status
Acetic acid, 2-hydroxy-, compd. with 2,3-dihydro-1,3,3-trimethyl-2-[(2-phenyldiazenyl)methylene]-1H-indole (1:1): INACTIVE

7 Classification

7.1 ChemIDplus

7.2 EPA TSCA and CDR Classification

8 Information Sources

  1. ChemIDplus
    Acetic acid, 2-hydroxy-, compd. with 2,3-dihydro-1,3,3-trimethyl-2-((2-phenyldiazenyl)methylene)-1H-indole (1:1)
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0079313783
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA Chemicals under the TSCA
    Acetic acid, 2-hydroxy-, compd. with 2,3-dihydro-1,3,3-trimethyl-2-[(2-phenyldiazenyl)methylene]-1H-indole (1:1)
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  3. PubChem
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