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Molecule
3-(2,4-Dichlorophenyl)-4-(1-Methyl-1H-Indol-3-Yl)-1H-Pyrrole-2,5-Dione
CAS: 280744-09-4 · C19H12Cl2N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 280744-09-4
- Molecular Formula
- C19H12Cl2N2O2
- Molecular Mass
- 371.22 g/mol
Identifiers
CAS Registry Number
280744-09-4
SMILES
Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(O)=NC2=O)c2ccccc21
InChI Key
JCSGFHVFHSKIJH-UHFFFAOYSA-N
InChI
InChI=1S/C19H12Cl2N2O2/c1-23-9-13(11-4-2-3-5-15(11)23)17-16(18(24)22-19(17)25)12-7-6-10(20)8-14(12)21/h2-9H,1H3,(H,22,24,25)
Names and Synonyms
- 3-(2,4-Dichlorophenyl)-4-(1-Methyl-1H-Indol-3-Yl)-1H-Pyrrole-2,5-Dione Systematic Name
- 1H-Pyrrole-2,5-dione, 3-(2,4-dichlorophenyl)-4-(1-methyl-1H-indol-3-yl)- Synonym
- 3-(2,4-Dichlorophenyl)-4-(1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione Synonym
- SB 216763 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 371.22 g/mol | CAS Common Chemistry |
| 371.22300000000007 g/mol | RDKit | |
| 371.223 g/mol | RDKit | |
| 372.225 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC(=O)C(C2=CN(C=3C=CC=CC23)C)=C1C=4C=CC(Cl)=CC4Cl | CAS Common Chemistry |
| InChI | InChI=1S/C19H12Cl2N2O2/c1-23-9-13(11-4-2-3-5-15(11)23)17-16(18(24)22-19(17)25)12-7-6-10(20)8-14(12)21/h2-9H,1H3,(H,22,24,25) | CAS Common Chemistry |
| InChI Key | InChIKey=JCSGFHVFHSKIJH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102-104 °C | CAS Common Chemistry |
| Name | 3-(2,4-Dichlorophenyl)-4-(1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 54.589999999999996 Ų | RDKit |
| 54.59 Ų | RDKit | |
| LogP | 4.892600000000003 | RDKit |
| 4.8926 | RDKit | |
| Molar Refractivity | 101.26580000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0526 | RDKit |
| Exact Mass | 370.027582984 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 |
|---|
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 = 371.22 g/mol. Edit any field — others recompute live.
