C117H134Cl4N8O9 — CID 158661028
2-[8-[3-(3-acetyl-7-chloroindol-1-yl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-phenylethanone;2-[8-[3-(3-acetyl-7-ethylindol-1-yl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-(4-chlorophenyl)ethanone;2-[8-[3-(3-acetyl-7-methoxyindol-1-yl)-2-methylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-(4-chlorophenyl)ethanone;2-[8-[3-(3-acetyl-7-methylindol-1-yl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-(4-chlorophenyl)ethanone (PubChem CID 158661028) has the molecular formula C117H134Cl4N8O9 and a molecular weight of 1938.22 g/mol. Its IUPAC name is 2-[8-[3-(3-acetyl-7-chloroindol-1-yl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-phenylethanone;2-[8-[3-(3-acetyl-7-ethylindol-1-yl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-(4-chlorophenyl)ethanone;2-[8-[3-(3-acetyl-7-methoxyindol-1-yl)-2-methylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-(4-chlorophenyl)ethanone;2-[8-[3-(3-acetyl-7-methylindol-1-yl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-(4-chlorophenyl)ethanone.
| Compound Name | 2-[8-[3-(3-acetyl-7-chloroindol-1-yl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-phenylethanone;2-[8-[3-(3-acetyl-7-ethylindol-1-yl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-(4-chlorophenyl)ethanone;2-[8-[3-(3-acetyl-7-methoxyindol-1-yl)-2-methylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-(4-chlorophenyl)ethanone;2-[8-[3-(3-acetyl-7-methylindol-1-yl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-(4-chlorophenyl)ethanone |
|---|---|
| PubChem CID | 158661028 |
| Molecular Formula | C117H134Cl4N8O9 |
| Molecular Weight | 1938.22 g/mol |
| Exact Mass | 1934.90 |
| IUPAC Name | 2-[8-[3-(3-acetyl-7-chloroindol-1-yl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-phenylethanone;2-[8-[3-(3-acetyl-7-ethylindol-1-yl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-(4-chlorophenyl)ethanone;2-[8-[3-(3-acetyl-7-methoxyindol-1-yl)-2-methylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-(4-chlorophenyl)ethanone;2-[8-[3-(3-acetyl-7-methylindol-1-yl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-(4-chlorophenyl)ethanone |
| SMILES | CC(=O)c1cn(CCCN2C3CCC2CC(CC(=O)c2ccc(Cl)cc2)C3)c2c(C)cccc12.CC(=O)c1cn(CCCN2C3CCC2CC(CC(=O)c2ccccc2)C3)c2c(Cl)cccc12.CCc1cccc2c(C(C)=O)cn(CCCN3C4CCC3CC(CC(=O)c3ccc(Cl)cc3)C4)c12.COc1cccc2c(C(C)=O)cn(CC(C)CN3C4CCC3CC(CC(=O)c3ccc(Cl)cc3)C4)c12 |
| InChI | InChI=1S/C30H35ClN2O3.C30H35ClN2O2.C29H33ClN2O2.C28H31ClN2O2/c1-19(16-32-18-27(20(2)34)26-5-4-6-29(36-3)30(26)32)17-33-24-11-12-25(33)14-21(13-24)15-28(35)22-7-9-23(31)10-8-22;1-3-22-6-4-7-27-28(20(2)34)19-32(30(22)27)14-5-15-33-25-12-13-26(33)17-21(16-25)18-29(35)23-8-10-24(31)11-9-23;1-19-5-3-6-26-27(20(2)33)18-31(29(19)26)13-4-14-32-24-11-12-25(32)16-21(15-24)17-28(34)22-7-9-23(30)10-8-22;1-19(32)25-18-30(28-24(25)9-5-10-26(28)29)13-6-14-31-22-11-12-23(31)16-20(15-22)17-27(33)21-7-3-2-4-8-21/h4-10,18-19,21,24-25H,11-17H2,1-3H3;4,6-11,19,21,25-26H,3,5,12-18H2,1-2H3;3,5-10,18,21,24-25H,4,11-17H2,1-2H3;2-5,7-10,18,20,22-23H,6,11-17H2,1H3 |
| InChIKey | ICTLTNZOSTZWLW-UHFFFAOYSA-N |
| XLogP | 26.74 |
| TPSA | 178.47 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 138 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1938.22 |
| LogP ≤ 5 | 26.74 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 17 |