Basic information
- CAS
60874-72-8- Standard SMILES
O=C1C(c2c(O)[nH]c3ccc(Br)cc23)=Nc2ccccc21- InChIKey
XMPHNZMDLSUDQI-UHFFFAOYSA-N- Molecular formula
- C16H9BrN2O2
- Average molar mass
- 341.16 g/mol
- Monoisotopic mass
- 339.98474
Names & identifiers
- Preferred name
- 5-Bromoindirubin
- IUPAC
- 2-(5-bromo-2-hydroxy-1H-indol-3-yl)indol-3-one
Names & synonyms
5-Bromoindirubin(2Z)-5'-BROMO-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE AMMONIATE(Z)-5'-bromo-1',2'-dihydro-1H,3H-[2,3'-biindolylidene]-2',3-dione(Z)-5'-bromo-1',2'-dihydro-1H,3H-(2,3'-biindolylidene)-2',3-dioneRefChem:53405760874-72-8CHEMBL1231469UNM-0000305770CHEMBL173682SCHEMBL12589678SCHEMBL30273058BDBM54680
Show more names
cid_5287845(3Z)-5-bromo-3-(3-oxo-1H-indol-2-ylidene)-1H-indol-2-oneBDBM50142632NSC717817DB07493NSC-717817NCI60_040621PD005135
Database identifiers
- CAS
60874-72-8- PubChem CID
- 403165
- ChEMBL
CHEMBL1231469、CHEMBL173682- Nikkaji
- J2.522.313F
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 65.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 481
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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