acs.jmedchem.1c00409_ST.430
PubChem CID
155925842
Structure
Molecular Formula
Synonyms
- compound 17 [PMID: 33655614]
- CHEMBL5205750
- GTPL11520
- BDBM512835
- acs.jmedchem.1c00409_ST.430
Molecular Weight
307.1 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2021-06-29
- Modify:2025-01-04
Chemical Structure Depiction
(5-chloropyridin-3-yl) 5-chloro-1H-indole-2-carboxylate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C14H8Cl2N2O2/c15-9-1-2-12-8(3-9)4-13(18-12)14(19)20-11-5-10(16)6-17-7-11/h1-7,18H
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
WGTDTRRECQYDFW-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
C1=CC2=C(C=C1Cl)C=C(N2)C(=O)OC3=CC(=CN=C3)Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C14H8Cl2N2O2
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
307.1 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
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
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
305.9962829 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
305.9962829 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
55 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
20
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
369
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
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 2021.05.07)
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.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
PubMed Count
- BindingDBLICENSEAll data curated by BindingDB staff are provided under the Creative Commons Attribution 3.0 License (https://creativecommons.org/licenses/by/3.0/us/).https://www.bindingdb.org/rwd/bind/info.jspacs.jmedchem.1c00409_ST.430https://www.bindingdb.org/rwd/bind/chemsearch/marvin/MolStructure.jsp?monomerid=512835
- IUPHAR/BPS Guide to PHARMACOLOGYLICENSEThe Guide to PHARMACOLOGY database is licensed under the Open Data Commons Open Database License (ODbL) https://opendatacommons.org/licenses/odbl/. Its contents are licensed under a Creative Commons Attribution-ShareAlike 4.0 International License (http://creativecommons.org/licenses/by-sa/4.0/)https://www.guidetopharmacology.org/about.jsp#licensecompound 17 [PMID: 33655614]https://www.guidetopharmacology.org/GRAC/LigandDisplayForward?ligandId=11520Guide to Pharmacology Target Classificationhttps://www.guidetopharmacology.org/targets.jsp
- 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
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS