C111H118Cl2FN13O7 — CID 159573676
3-acetyl-1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]indole-7-carbonitrile;3-acetyl-1-[3-[3-(4-chlorophenoxy)piperidin-1-yl]propyl]indole-7-carbonitrile;3-acetyl-1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-7-carbonitrile;3-acetyl-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-7-carbonitrile (PubChem CID 159573676) has the molecular formula C111H118Cl2FN13O7 and a molecular weight of 1836.15 g/mol. Its IUPAC name is 3-acetyl-1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]indole-7-carbonitrile;3-acetyl-1-[3-[3-(4-chlorophenoxy)piperidin-1-yl]propyl]indole-7-carbonitrile;3-acetyl-1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-7-carbonitrile;3-acetyl-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-7-carbonitrile.
| Compound Name | 3-acetyl-1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]indole-7-carbonitrile;3-acetyl-1-[3-[3-(4-chlorophenoxy)piperidin-1-yl]propyl]indole-7-carbonitrile;3-acetyl-1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-7-carbonitrile;3-acetyl-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-7-carbonitrile |
|---|---|
| PubChem CID | 159573676 |
| Molecular Formula | C111H118Cl2FN13O7 |
| Molecular Weight | 1836.15 g/mol |
| Exact Mass | 1833.86 |
| IUPAC Name | 3-acetyl-1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]indole-7-carbonitrile;3-acetyl-1-[3-[3-(4-chlorophenoxy)piperidin-1-yl]propyl]indole-7-carbonitrile;3-acetyl-1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-7-carbonitrile;3-acetyl-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-7-carbonitrile |
| SMILES | CC(=O)c1cn(CCCN2C3CCC2CC(CCc2ccccc2)C3)c2c(C#N)cccc12.CC(=O)c1cn(CCCN2C3CCC2CC(Oc2ccc(F)cc2)C3)c2c(C#N)cccc12.CC(=O)c1cn(CCCN2CCCC(Oc3ccc(Cl)cc3)C2)c2c(C#N)cccc12.CC(=O)c1cn(CCCN2CCN(CCOc3ccc(Cl)c4ccccc34)CC2)c2c(C#N)cccc12 |
| InChI | InChI=1S/C30H31ClN4O2.C29H33N3O.C27H28FN3O2.C25H26ClN3O2/c1-22(36)27-21-35(30-23(20-32)6-4-9-26(27)30)13-5-12-33-14-16-34(17-15-33)18-19-37-29-11-10-28(31)24-7-2-3-8-25(24)29;1-21(33)28-20-31(29-24(19-30)9-5-10-27(28)29)15-6-16-32-25-13-14-26(32)18-23(17-25)12-11-22-7-3-2-4-8-22;1-18(32)26-17-30(27-19(16-29)4-2-5-25(26)27)12-3-13-31-21-8-9-22(31)15-24(14-21)33-23-10-6-20(28)7-11-23;1-18(30)24-17-29(25-19(15-27)5-2-7-23(24)25)14-4-13-28-12-3-6-22(16-28)31-21-10-8-20(26)9-11-21/h2-4,6-11,21H,5,12-19H2,1H3;2-5,7-10,20,23,25-26H,6,11-18H2,1H3;2,4-7,10-11,17,21-22,24H,3,8-9,12-15H2,1H3;2,5,7-11,17,22H,3-4,6,12-14,16H2,1H3 |
| InChIKey | MIDCJZNSAAEMGX-UHFFFAOYSA-N |
| XLogP | 22.21 |
| TPSA | 227.05 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 134 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1836.15 |
| LogP ≤ 5 | 22.21 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 20 |