JGQ
Summary
| Name: | 4-[(2~{S},4~{S})-4-ethoxy-1-[(5-methoxy-7-methyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid |
| Formula: | C25 H30 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 422.517 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[(2~{S},4~{S})-4-ethoxy-1-[(5-methoxy-7-methyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C25H30N2O4/c1-4-31-19-10-12-27(22(14-19)17-5-7-18(8-6-17)25(28)29)15-21-20-9-11-26-24(20)16(2)13-23(21)30-3/h5-9,11,13,19,22,26H,4,10,12,14-15H2,1-3H3,(H,28,29)/t19-,22-/m0/s1 |
| InChIKey | InChI | 1.03 | RENRQMCACQEWFC-UGKGYDQZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@@H](C1)c4ccc(cc4)C(O)=O |
| SMILES | CACTVS | 3.385 | CCO[CH]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[CH](C1)c4ccc(cc4)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCO[C@H]1CCN([C@@H](C1)c2ccc(cc2)C(=O)O)Cc3c4cc[nH]c4c(cc3OC)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCOC1CCN(C(C1)c2ccc(cc2)C(=O)O)Cc3c4cc[nH]c4c(cc3OC)C |
