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Molecule
6-Bromoindirubin-3′-Oxime
CAS: 667463-62-9 · C16H10BrN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 667463-62-9
- Molecular Formula
- C16H10BrN3O2
- Molecular Mass
- 356.18 g/mol
Identifiers
CAS Registry Number
667463-62-9
SMILES
O/N=C1C(=C2/C(O)=Nc3cc(Br)ccc32)/Nc2ccccc2/1
InChI Key
DDLZLOKCJHBUHD-WAVHTBQISA-N
InChI
InChI=1S/C16H10BrN3O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)15-14(20-22)10-3-1-2-4-11(10)18-15/h1-7,18,22H,(H,19,21)/b15-13-,20-14+
Names and Synonyms
- 6-Bromoindirubin-3′-Oxime Synonym
- 2H-Indol-2-one, 6-bromo-3-[(3E)-1,3-dihydro-3-(hydroxyimino)-2H-indol-2-ylidene]-1,3-dihydro-, (3Z)- Synonym
- (3Z)-6-Bromo-3-[(3E)-1,3-dihydro-3-(hydroxyimino)-2H-indol-2-ylidene]-1,3-dihydro-2H-indol-2-one Synonym
- (2′Z,3′E)-6-Bromoindirubin-3′-oxime Synonym
- GSK 3 Inhibitor IX Synonym
- GSK 3 IX Synonym
- MLS 2052 Synonym
- BIO Synonym
- 6-Bromoindirubin-3′-oxime Synonym
- 6-BIO Synonym
- KIN 001-043 Synonym
- (2Z,3E)-6′-Bromo-3-(hydroxyimino)-[2,3′-biindolinyliden]-2′-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 356.18 g/mol | CAS Common Chemistry |
| 356.1790000000001 g/mol | RDKit | |
| 356.179 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=2C=C(Br)C=CC2C1=C3NC=4C=CC=CC4C3=NO | CAS Common Chemistry |
| InChI | InChI=1S/C16H10BrN3O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)15-14(20-22)10-3-1-2-4-11(10)18-15/h1-7,18,22H,(H,19,21)/b15-13-,20-14+ | CAS Common Chemistry |
| InChI Key | InChIKey=DDLZLOKCJHBUHD-WAVHTBQISA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | 6-Bromoindirubin-3′-oxime | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 77.21000000000001 Ų | RDKit |
| 77.21 Ų | RDKit | |
| LogP | 4.065800000000001 | RDKit |
| 4.0658 | RDKit | |
| Molar Refractivity | 89.174 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 354.99563866000005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 356.18 g/mol. Edit any field — others recompute live.
