2SX
Summary
| Name: | (5-bromo-1H-indol-3-yl)acetic acid |
| Formula: | C10 H8 Br N O2 |
| Formal charge: | 0 |
| Formula weight: | 254.08 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5-bromo-1H-indol-3-yl)acetic acid |
| OpenEye OEToolkits | 1.7.6 | 2-(5-bromanyl-1H-indol-3-yl)ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)Cc2c1cc(Br)ccc1nc2 |
| InChI | InChI | 1.03 | InChI=1S/C10H8BrNO2/c11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14/h1-2,4-5,12H,3H2,(H,13,14) |
| InChIKey | InChI | 1.03 | WTFGHMZUJMRWBK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)Cc1c[nH]c2ccc(Br)cc12 |
| SMILES | CACTVS | 3.385 | OC(=O)Cc1c[nH]c2ccc(Br)cc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc2c(cc1Br)c(c[nH]2)CC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc2c(cc1Br)c(c[nH]2)CC(=O)O |
