3IB
Summary
| Name: | 3-INDOLEBUTYRIC ACID |
| Formula: | C12 H13 N O2 |
| Formal charge: | 0 |
| Formula weight: | 203.237 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 4-(1H-indol-3-yl)butanoic acid |
| OpenEye OEToolkits | 1.5.0 | 4-(1H-indol-3-yl)butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)CCCc2c1ccccc1nc2 |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)CCCc1c[nH]c2ccccc12 |
| SMILES | CACTVS | 3.341 | OC(=O)CCCc1c[nH]c2ccccc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)c(c[nH]2)CCCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)c(c[nH]2)CCCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) |
| InChIKey | InChI | 1.03 | JTEDVYBZBROSJT-UHFFFAOYSA-N |
