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Molecule
Indirubin
CAS: 479-41-4 · C16H10N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 479-41-4
- Molecular Formula
- C16H10N2O2
- Molecular Mass
- 262.27 g/mol
Identifiers
CAS Registry Number
479-41-4
SMILES
O=C1C(=C2C(O)=Nc3ccccc32)Nc2ccccc21
InChI Key
CRDNMYFJWFXOCH-UHFFFAOYSA-N
InChI
InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)
Names and Synonyms
- Indirubin Synonym
- 2H-Indol-2-one, 3-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,3-dihydro- Synonym
- [Δ2,3′-Biindoline]-2′,3-dione Synonym
- Indirubin Synonym
- 3-(1,3-Dihydro-3-oxo-2H-indol-2-ylidene)-1,3-dihydro-2H-indol-2-one Synonym
- C.I. 73200 Synonym
- Indigopurpurin Synonym
- Indigo red Synonym
- Couroupitine B Synonym
- NSC 105327 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 262.27 g/mol | CAS Common Chemistry |
| 262.26800000000003 g/mol | RDKit | |
| 262.268 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=2C=CC=CC2C1=C3NC=4C=CC=CC4C3=O | CAS Common Chemistry |
| InChI | InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20) | CAS Common Chemistry |
| InChI Key | InChIKey=CRDNMYFJWFXOCH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 204-205 °C | CAS Common Chemistry |
| Name | Indirubin | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 61.69 Ų | RDKit |
| LogP | 3.3077000000000014 | RDKit |
| 3.3077 | RDKit | |
| Molar Refractivity | 77.48100000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 262.07422756 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 262.27 g/mol. Edit any field — others recompute live.
