YXA
Summary
| Name: | 5-[(6-bromo-1H-indol-1-yl)methyl]-2-methylfuran-3-carboxylic acid |
| Formula: | C15 H12 Br N O3 |
| Formal charge: | 0 |
| Formula weight: | 334.165 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-[(6-bromo-1H-indol-1-yl)methyl]-2-methylfuran-3-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 5-[(6-bromanylindol-1-yl)methyl]-2-methyl-furan-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC(=O)c1cc(Cn2ccc3ccc(Br)cc32)oc1C |
| InChI | InChI | 1.03 | InChI=1S/C15H12BrNO3/c1-9-13(15(18)19)7-12(20-9)8-17-5-4-10-2-3-11(16)6-14(10)17/h2-7H,8H2,1H3,(H,18,19) |
| InChIKey | InChI | 1.03 | XCOVJISMCVGULK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1oc(Cn2ccc3ccc(Br)cc23)cc1C(O)=O |
| SMILES | CACTVS | 3.385 | Cc1oc(Cn2ccc3ccc(Br)cc23)cc1C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(cc(o1)Cn2ccc3c2cc(cc3)Br)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(cc(o1)Cn2ccc3c2cc(cc3)Br)C(=O)O |
