BIW
Summary
| Name: | 1-[2-(4-carboxypiperidin-1-yl)-2-oxoethyl]-3-cyclohexyl-2-furan-3-yl-1H-indole-6-carboxylic acid |
| Formula: | C27 H30 N2 O6 |
| Formal charge: | 0 |
| Formula weight: | 478.537 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[2-(4-carboxypiperidin-1-yl)-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carboxylic acid |
| OpenEye OEToolkits | 1.7.0 | 1-[2-(4-carboxypiperidin-1-yl)-2-oxo-ethyl]-3-cyclohexyl-2-furan-3-yl-indole-6-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C5CCN(C(=O)Cn2c1c(ccc(C(=O)O)c1)c(c2c3ccoc3)C4CCCCC4)CC5 |
| SMILES_CANONICAL | CACTVS | 3.370 | OC(=O)C1CCN(CC1)C(=O)Cn2c3cc(ccc3c(C4CCCCC4)c2c5cocc5)C(O)=O |
| SMILES | CACTVS | 3.370 | OC(=O)C1CCN(CC1)C(=O)Cn2c3cc(ccc3c(C4CCCCC4)c2c5cocc5)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc2c(cc1C(=O)O)n(c(c2C3CCCCC3)c4ccoc4)CC(=O)N5CCC(CC5)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1cc2c(cc1C(=O)O)n(c(c2C3CCCCC3)c4ccoc4)CC(=O)N5CCC(CC5)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C27H30N2O6/c30-23(28-11-8-18(9-12-28)26(31)32)15-29-22-14-19(27(33)34)6-7-21(22)24(17-4-2-1-3-5-17)25(29)20-10-13-35-16-20/h6-7,10,13-14,16-18H,1-5,8-9,11-12,15H2,(H,31,32)(H,33,34) |
| InChIKey | InChI | 1.03 | AVHJWNFYNLONQR-UHFFFAOYSA-N |
