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1-(4-Benzyl-piperazin-1-yl)-3-[5-chloro-2-(4-chloro-phenyl)-1-methyl-1H-indol-3-yl]-propan-1-one

PubChem CID
18669091
Structure
1-(4-Benzyl-piperazin-1-yl)-3-[5-chloro-2-(4-chloro-phenyl)-1-methyl-1H-indol-3-yl]-propan-1-one_small.png
1-(4-Benzyl-piperazin-1-yl)-3-[5-chloro-2-(4-chloro-phenyl)-1-methyl-1H-indol-3-yl]-propan-1-one_3D_Structure.png
Molecular Formula
Synonyms
  • CHEMBL103367
  • SCHEMBL6922756
  • YAKMMNSOJKYUEW-UHFFFAOYSA-N
  • BDBM50106776
  • L020073
Molecular Weight
506.5 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2007-12-04
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-(4-Benzyl-piperazin-1-yl)-3-[5-chloro-2-(4-chloro-phenyl)-1-methyl-1H-indol-3-yl]-propan-1-one.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(4-benzylpiperazin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propan-1-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C29H29Cl2N3O/c1-32-27-13-11-24(31)19-26(27)25(29(32)22-7-9-23(30)10-8-22)12-14-28(35)34-17-15-33(16-18-34)20-21-5-3-2-4-6-21/h2-11,13,19H,12,14-18,20H2,1H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

YAKMMNSOJKYUEW-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CN1C2=C(C=C(C=C2)Cl)C(=C1C3=CC=C(C=C3)Cl)CCC(=O)N4CCN(CC4)CC5=CC=CC=C5
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C29H29Cl2N3O
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 ChEMBL ID

2.3.2 Nikkaji Number

2.3.3 Pharos Ligand ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
506.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
5.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
505.1687679 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
505.1687679 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
28.5Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
35
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
685
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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 2021.10.14)

5 Literature

5.1 Consolidated References

6 Patents

6.1 Depositor-Supplied Patent Identifiers

6.2 WIPO PATENTSCOPE

7 Biological Test Results

7.1 BioAssay Results

8 Classification

8.1 ChEMBL Target Tree

8.2 MolGenie Organic Chemistry Ontology

9 Information Sources

  1. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  2. Japan Chemical Substance Dictionary (Nikkaji)
  3. Pharos
    LICENSE
    Data accessed from Pharos and TCRD is publicly available from the primary sources listed above. Please respect their individual licenses regarding proper use and redistribution.
    https://pharos.nih.gov/about
    1-(4-Benzyl-piperazin-1-yl)-3-[5-chloro-2-(4-chloro-phenyl)-1-methyl-1H-indol-3-yl]-propan-1-one
    https://pharos.nih.gov/ligands/5SDR8M7L85HV
  4. PubChem
  5. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  6. PATENTSCOPE (WIPO)
  7. NCBI
CONTENTS