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Molecule
Bisindolylmaleimide V
CAS: 113963-68-1 · C21H15N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 113963-68-1
- Molecular Formula
- C21H15N3O2
- Molecular Mass
- 341.37 g/mol
Identifiers
CAS Registry Number
113963-68-1
SMILES
CN1C(=O)C(c2c[nH]c3ccccc23)=C(c2c[nH]c3ccccc23)C1=O
InChI Key
SWAWYMIKGOHZMR-UHFFFAOYSA-N
InChI
InChI=1S/C21H15N3O2/c1-24-20(25)18(14-10-22-16-8-4-2-6-12(14)16)19(21(24)26)15-11-23-17-9-5-3-7-13(15)17/h2-11,22-23H,1H3
Names and Synonyms
- Bisindolylmaleimide V Synonym
- 1H-Pyrrole-2,5-dione, 3,4-di-1H-indol-3-yl-1-methyl- Synonym
- 3,4-Di-1H-indol-3-yl-1-methyl-1H-pyrrole-2,5-dione Synonym
- 1-Methyl-3,4-bis(indol-3-yl)maleimide Synonym
- Ro 31-6045 Synonym
- N-Methylbis(indol-3-yl)maleimide Synonym
- Bisindolylmaleimide V Synonym
- N-Methyl-3,4-bis(indol-3-yl)maleimide Synonym
- 3,4-Di(1H-indol-3-yl)-1-methyl-1H-pyrrole-2,5-dione Synonym
- Methylarcyriarubin Synonym
- Methylarcyriarubin A Synonym
- 3,4-Bis(1H-indol-3-yl)-1-methylpyrrole-2,5-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 341.37 g/mol | CAS Common Chemistry |
| 341.3700000000001 g/mol | RDKit | |
| 343.386 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C(C2=CNC=3C=CC=CC32)=C(C(=O)N1C)C4=CNC=5C=CC=CC54 | CAS Common Chemistry |
| InChI | InChI=1S/C21H15N3O2/c1-24-20(25)18(14-10-22-16-8-4-2-6-12(14)16)19(21(24)26)15-11-23-17-9-5-3-7-13(15)17/h2-11,22-23H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SWAWYMIKGOHZMR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >260 °C | CAS Common Chemistry |
| Name | Bisindolylmaleimide V | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 68.96000000000001 Ų | RDKit |
| 68.96 Ų | RDKit | |
| LogP | 3.558600000000001 | RDKit |
| 3.5586 | RDKit | |
| Molar Refractivity | 101.18840000000002 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0476 | RDKit |
| Exact Mass | 341.11642672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 341.37 g/mol. Edit any field — others recompute live.
