3-(4-fluorophenyl)-2-(4-(methylsulfonyl)phenyl)-1H-indole
PubChem CID
15337398
Structure
Molecular Formula
Synonyms
- CHEMBL501208
- 3-(4-fluorophenyl)-2-(4-(methylsulfonyl)phenyl)-1H-indole
- SCHEMBL3244795
- QQNWTSVELIVSMY-UHFFFAOYSA-N
- BDBM50272131
Molecular Weight
365.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2007-02-09
- Modify:2025-01-18
Chemical Structure Depiction
COD Number
Associated Article
Laube, Markus; Tondera, Christoph; Sharma, Sai Kiran; Bechmann, Nicole; Pietzsch, Franz Jacob; Pigorsch, Arne; Köckerling, Martin; Wuest, Frank; Pietzsch, Jens; Kniess, Torsten. 2,3-Diaryl-substituted Indole based COX-2 Inhibitors as Leads for Imaging Tracer Development. RSC Advances 2014;:-. DOI: 10.1039/C4RA05650G
Hermann-Mauguin space group symbol
P 1 21/c 1
Hall space group symbol
-P 2ybc
Space group number
14
a
17.9195 Å
b
5.9807 Å
c
16.6142 Å
α
90.00 °
β
99.089 °
γ
90.00 °
Z
4
Z'
1
Residual factor
0.0489
3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1H-indole
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C21H16FNO2S/c1-26(24,25)17-12-8-15(9-13-17)21-20(14-6-10-16(22)11-7-14)18-4-2-3-5-19(18)23-21/h2-13,23H,1H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
QQNWTSVELIVSMY-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CS(=O)(=O)C1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2)C4=CC=C(C=C4)F
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C21H16FNO2S
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
365.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
4.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
365.08857809 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
365.08857809 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
58.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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
573
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)
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.
Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=QQNWTSVELIVSMY-UHFFFAOYSA-N
- ChEMBLLICENSEAccess 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.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- Crystallography Open Database (COD)LICENSEAll data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.https://creativecommons.org/publicdomain/zero/1.0/
- PubChemPFAS and Fluorinated Compounds in PubChemhttps://gitlab.com/uniluxembourg/lcsb/eci/pubchem-docs/-/raw/main/pfas-tree/PFAS_Tree.pdf?inline=false
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 403796621https://pubchem.ncbi.nlm.nih.gov/substance/403796621
CONTENTS