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3-Chloro-4-(1H-indol-3-yl)-1-(phenylmethyl)-2-azetidinone

PubChem CID
55496
Structure
3-Chloro-4-(1H-indol-3-yl)-1-(phenylmethyl)-2-azetidinone_small.png
3-Chloro-4-(1H-indol-3-yl)-1-(phenylmethyl)-2-azetidinone_3D_Structure.png
Molecular Formula
Synonyms
  • 86427-38-5
  • BRN 4514259
  • 3-Chloro-4-(1H-indol-3-yl)-1-(phenylmethyl)-2-azetidinone
  • 3-(1-Benzyl-3-chloro-2-oxo-4-azetidinyl)indole
  • 2-AZETIDINONE, 3-CHLORO-4-(1H-INDOL-3-YL)-1-(PHENYLMETHYL)-
Molecular Weight
310.8 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-08-08
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
3-Chloro-4-(1H-indol-3-yl)-1-(phenylmethyl)-2-azetidinone.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-benzyl-3-chloro-4-(1H-indol-3-yl)azetidin-2-one
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C18H15ClN2O/c19-16-17(14-10-20-15-9-5-4-8-13(14)15)21(18(16)22)11-12-6-2-1-3-7-12/h1-10,16-17,20H,11H2
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

QYDZUUSCBVXVDI-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

C1=CC=C(C=C1)CN2C(C(C2=O)Cl)C3=CNC4=CC=CC=C43
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C18H15ClN2O
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

86427-38-5

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
310.8 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
3.3
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
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
310.0872908 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
310.0872908 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
36.1 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
22
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
423
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
2
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)

5 Chemical Vendors

6 Toxicity

6.1 Toxicological Information

6.1.1 Acute Effects

7 Literature

7.1 Consolidated References

8 Classification

8.1 ChemIDplus

8.2 MolGenie Organic Chemistry Ontology

9 Information Sources

CONTENTS