3-(Carboxymethyl)-5,7-dichloro-1H-indole-2-carboxylic acid
PubChem CID
46398845
Structure
Molecular Formula
Synonyms
- 3-(Carboxymethyl)-5,7-dichloro-1H-indole-2-carboxylic acid
- GO1
- BDBM36509
- CID46398845
- Q27460819
Molecular Weight
288.08 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2010-07-22
- Modify:2025-02-01
Chemical Structure Depiction
3-(carboxymethyl)-5,7-dichloro-1H-indole-2-carboxylic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C11H7Cl2NO4/c12-4-1-5-6(3-8(15)16)10(11(17)18)14-9(5)7(13)2-4/h1-2,14H,3H2,(H,15,16)(H,17,18)
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
UDTYSEWCICAFSB-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
C1=C(C=C(C2=C1C(=C(N2)C(=O)O)CC(=O)O)Cl)Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C11H7Cl2NO4
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
288.08 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
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
286.9752131 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
286.9752131 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
90.4 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
18
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
365
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 2011.04.04)
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Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Protein Structures 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.jsp3-(Carboxymethyl)-5,7-dichloro-1H-indole-2-carboxylic acid, 10https://www.bindingdb.org/rwd/bind/chemsearch/marvin/MolStructure.jsp?monomerid=36509
- Nature Chemical Biology
- Protein Data Bank in Europe (PDBe)
- RCSB Protein Data Bank (RCSB PDB)LICENSEData files contained in the PDB archive (ftp://ftp.wwpdb.org) are free of all copyright restrictions and made fully and freely available for both non-commercial and commercial use. Users of the data should attribute the original authors of that structural data.https://www.rcsb.org/pages/policies
- Springer Nature
- Wikidata3-(carboxymethyl)-5,7-dichloro-1H-indole-2-carboxylic acidhttps://www.wikidata.org/wiki/Q27460819
- PubChem
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