C110H159IN10O24 — CID 157096031
4-(1-acetylpiperidin-4-yl)-2-(1H-indol-3-yl)butanoic acid;tert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 4-(2-iodoethyl)piperidine-1-carboxylate;methyl 3-[4-(1-acetylpiperidin-4-yl)-1-methoxy-1-oxobutan-2-yl]indole-1-carboxylate;methyl 3-[1-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1-oxobutan-2-yl]indole-1-carboxylate;methyl 3-(2-methoxy-2-oxoethyl)indole-1-carboxylate;2-piperidin-4-ylethanol (PubChem CID 157096031) has the molecular formula C110H159IN10O24 and a molecular weight of 2132.43 g/mol. Its IUPAC name is 4-(1-acetylpiperidin-4-yl)-2-(1H-indol-3-yl)butanoic acid;tert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 4-(2-iodoethyl)piperidine-1-carboxylate;methyl 3-[4-(1-acetylpiperidin-4-yl)-1-methoxy-1-oxobutan-2-yl]indole-1-carboxylate;methyl 3-[1-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1-oxobutan-2-yl]indole-1-carboxylate;methyl 3-(2-methoxy-2-oxoethyl)indole-1-carboxylate;2-piperidin-4-ylethanol.
| Compound Name | 4-(1-acetylpiperidin-4-yl)-2-(1H-indol-3-yl)butanoic acid;tert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 4-(2-iodoethyl)piperidine-1-carboxylate;methyl 3-[4-(1-acetylpiperidin-4-yl)-1-methoxy-1-oxobutan-2-yl]indole-1-carboxylate;methyl 3-[1-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1-oxobutan-2-yl]indole-1-carboxylate;methyl 3-(2-methoxy-2-oxoethyl)indole-1-carboxylate;2-piperidin-4-ylethanol |
|---|---|
| PubChem CID | 157096031 |
| Molecular Formula | C110H159IN10O24 |
| Molecular Weight | 2132.43 g/mol |
| Exact Mass | 2131.06 |
| IUPAC Name | 4-(1-acetylpiperidin-4-yl)-2-(1H-indol-3-yl)butanoic acid;tert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 4-(2-iodoethyl)piperidine-1-carboxylate;methyl 3-[4-(1-acetylpiperidin-4-yl)-1-methoxy-1-oxobutan-2-yl]indole-1-carboxylate;methyl 3-[1-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1-oxobutan-2-yl]indole-1-carboxylate;methyl 3-(2-methoxy-2-oxoethyl)indole-1-carboxylate;2-piperidin-4-ylethanol |
| SMILES | CC(=O)N1CCC(CCC(C(=O)O)c2c[nH]c3ccccc23)CC1.CC(C)(C)OC(=O)N1CCC(CCI)CC1.CC(C)(C)OC(=O)N1CCC(CCO)CC1.COC(=O)C(CCC1CCN(C(=O)OC(C)(C)C)CC1)c1cn(C(=O)OC)c2ccccc12.COC(=O)C(CCC1CCN(C(C)=O)CC1)c1cn(C(=O)OC)c2ccccc12.COC(=O)Cc1cn(C(=O)OC)c2ccccc12.OCCC1CCNCC1 |
| InChI | InChI=1S/C25H34N2O6.C22H28N2O5.C19H24N2O3.C13H13NO4.C12H22INO2.C12H23NO3.C7H15NO/c1-25(2,3)33-23(29)26-14-12-17(13-15-26)10-11-19(22(28)31-4)20-16-27(24(30)32-5)21-9-7-6-8-18(20)21;1-15(25)23-12-10-16(11-13-23)8-9-18(21(26)28-2)19-14-24(22(27)29-3)20-7-5-4-6-17(19)20;1-13(22)21-10-8-14(9-11-21)6-7-16(19(23)24)17-12-20-18-5-3-2-4-15(17)18;1-17-12(15)7-9-8-14(13(16)18-2)11-6-4-3-5-10(9)11;1-12(2,3)16-11(15)14-8-5-10(4-7-13)6-9-14;1-12(2,3)16-11(15)13-7-4-10(5-8-13)6-9-14;9-6-3-7-1-4-8-5-2-7/h6-9,16-17,19H,10-15H2,1-5H3;4-7,14,16,18H,8-13H2,1-3H3;2-5,12,14,16,20H,6-11H2,1H3,(H,23,24);3-6,8H,7H2,1-2H3;10H,4-9H2,1-3H3;10,14H,4-9H2,1-3H3;7-9H,1-6H2 |
| InChIKey | AFFHYEHOZDTXLV-UHFFFAOYSA-N |
| XLogP | 19.68 |
| TPSA | 407.41 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 145 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2132.43 |
| LogP ≤ 5 | 19.68 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 27 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
|---|