AD1
Summary
| Name: | (3S)-3-hydroxy-1-methyl-2,3-dihydro-1H-indole-5,6-dione |
| Formula: | C9 H9 N O3 |
| Formal charge: | 0 |
| Formula weight: | 179.173 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3S)-3-hydroxy-1-methyl-2,3-dihydro-1H-indole-5,6-dione |
| OpenEye OEToolkits | 1.5.0 | (3S)-3-hydroxy-1-methyl-2,3-dihydroindole-5,6-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1C=C2C(=CC1=O)N(CC2O)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CN1C[C@@H](O)C2=CC(=O)C(=O)C=C12 |
| SMILES | CACTVS | 3.341 | CN1C[CH](O)C2=CC(=O)C(=O)C=C12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CN1C[C@H](C2=CC(=O)C(=O)C=C21)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CN1CC(C2=CC(=O)C(=O)C=C21)O |
| InChI | InChI | 1.03 | InChI=1S/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,9,13H,4H2,1H3/t9-/m1/s1 |
| InChIKey | InChI | 1.03 | RPHLQSHHTJORHI-SECBINFHSA-N |
