2UD
Summary
| Name: | 3-(5-bromo-1H-indol-3-yl)-2-thioxopropanoic acid |
| Formula: | C11 H8 Br N O2 S |
| Formal charge: | 0 |
| Formula weight: | 298.156 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-(5-bromo-1H-indol-3-yl)-2-thioxopropanoic acid |
| OpenEye OEToolkits | 1.9.2 | 3-(5-bromanyl-1H-indol-3-yl)-2-sulfanylidene-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(=S)Cc2c1cc(Br)ccc1nc2 |
| InChI | InChI | 1.03 | InChI=1S/C11H8BrNO2S/c12-7-1-2-9-8(4-7)6(5-13-9)3-10(16)11(14)15/h1-2,4-5,13H,3H2,(H,14,15) |
| InChIKey | InChI | 1.03 | XFDKQHURWNNDLG-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C(=S)Cc1c[nH]c2ccc(Br)cc12 |
| SMILES | CACTVS | 3.385 | OC(=O)C(=S)Cc1c[nH]c2ccc(Br)cc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc2c(cc1Br)c(c[nH]2)CC(=S)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc2c(cc1Br)c(c[nH]2)CC(=S)C(=O)O |
