GI5
Summary
| Name: | 3-[(1-ethanoylindol-3-yl)carbonylamino]-5-[[(2S)-oxan-2-yl]oxymethyl]benzoic acid |
| Formula: | C24 H24 N2 O6 |
| Formal charge: | 0 |
| Formula weight: | 436.457 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-[(1-ethanoylindol-3-yl)carbonylamino]-5-[[(2~{S})-oxan-2-yl]oxymethyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C24H24N2O6/c1-15(27)26-13-20(19-6-2-3-7-21(19)26)23(28)25-18-11-16(10-17(12-18)24(29)30)14-32-22-8-4-5-9-31-22/h2-3,6-7,10-13,22H,4-5,8-9,14H2,1H3,(H,25,28)(H,29,30)/t22-/m0/s1 |
| InChIKey | InChI | 1.03 | MBYTWRXIPXJQJP-QFIPXVFZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)n1cc(C(=O)Nc2cc(CO[C@H]3CCCCO3)cc(c2)C(O)=O)c4ccccc14 |
| SMILES | CACTVS | 3.385 | CC(=O)n1cc(C(=O)Nc2cc(CO[CH]3CCCCO3)cc(c2)C(O)=O)c4ccccc14 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)n1cc(c2c1cccc2)C(=O)Nc3cc(cc(c3)C(=O)O)CO[C@H]4CCCCO4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)n1cc(c2c1cccc2)C(=O)Nc3cc(cc(c3)C(=O)O)COC4CCCCO4 |
