2S3
Summary
| Name: | (2S)-2-(1H-indol-3-yl)pentanoic acid |
| Formula: | C13 H15 N O2 |
| Formal charge: | 0 |
| Formula weight: | 217.264 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-2-(1H-indol-3-yl)pentanoic acid |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-(1H-indol-3-yl)pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(c2c1ccccc1nc2)CCC |
| SMILES_CANONICAL | CACTVS | 3.341 | CCC[C@H](C(O)=O)c1c[nH]c2ccccc12 |
| SMILES | CACTVS | 3.341 | CCC[CH](C(O)=O)c1c[nH]c2ccccc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCC[C@@H](c1c[nH]c2c1cccc2)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCC(c1c[nH]c2c1cccc2)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C13H15NO2/c1-2-5-10(13(15)16)11-8-14-12-7-4-3-6-9(11)12/h3-4,6-8,10,14H,2,5H2,1H3,(H,15,16)/t10-/m0/s1 |
| InChIKey | InChI | 1.03 | QRCBLBWFQJDFJQ-JTQLQIEISA-N |
