C122H160F2N20 — CID 159530036
5-fluoro-2-[3-[4-[2-[1-(4-methylpiperazin-1-yl)cyclobutyl]ethyl]piperidin-1-yl]phenyl]-1H-indole;5-fluoro-2-[2-methyl-5-[4-[3-(4-propan-2-ylpiperazin-1-yl)propyl]piperidin-1-yl]phenyl]-1H-indole;2-[3-[4-[[1-(4-methylpiperazin-1-yl)cyclobutyl]methylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile;2-[3-[4-[[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]methylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile (PubChem CID 159530036) has the molecular formula C122H160F2N20 and a molecular weight of 1944.76 g/mol. Its IUPAC name is 5-fluoro-2-[3-[4-[2-[1-(4-methylpiperazin-1-yl)cyclobutyl]ethyl]piperidin-1-yl]phenyl]-1H-indole;5-fluoro-2-[2-methyl-5-[4-[3-(4-propan-2-ylpiperazin-1-yl)propyl]piperidin-1-yl]phenyl]-1H-indole;2-[3-[4-[[1-(4-methylpiperazin-1-yl)cyclobutyl]methylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile;2-[3-[4-[[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]methylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile.
| Compound Name | 5-fluoro-2-[3-[4-[2-[1-(4-methylpiperazin-1-yl)cyclobutyl]ethyl]piperidin-1-yl]phenyl]-1H-indole;5-fluoro-2-[2-methyl-5-[4-[3-(4-propan-2-ylpiperazin-1-yl)propyl]piperidin-1-yl]phenyl]-1H-indole;2-[3-[4-[[1-(4-methylpiperazin-1-yl)cyclobutyl]methylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile;2-[3-[4-[[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]methylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile |
|---|---|
| PubChem CID | 159530036 |
| Molecular Formula | C122H160F2N20 |
| Molecular Weight | 1944.76 g/mol |
| Exact Mass | 1943.31 |
| IUPAC Name | 5-fluoro-2-[3-[4-[2-[1-(4-methylpiperazin-1-yl)cyclobutyl]ethyl]piperidin-1-yl]phenyl]-1H-indole;5-fluoro-2-[2-methyl-5-[4-[3-(4-propan-2-ylpiperazin-1-yl)propyl]piperidin-1-yl]phenyl]-1H-indole;2-[3-[4-[[1-(4-methylpiperazin-1-yl)cyclobutyl]methylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile;2-[3-[4-[[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]methylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile |
| SMILES | CC(C)N1CCN(C2(CNC3CCN(c4cccc(-c5cc6cc(C#N)ccc6[nH]5)c4)CC3)CCC2)CC1.CN1CCN(C2(CCC3CCN(c4cccc(-c5cc6cc(F)ccc6[nH]5)c4)CC3)CCC2)CC1.CN1CCN(C2(CNC3CCN(c4cccc(-c5cc6cc(C#N)ccc6[nH]5)c4)CC3)CCC2)CC1.Cc1ccc(N2CCC(CCCN3CCN(C(C)C)CC3)CC2)cc1-c1cc2cc(F)ccc2[nH]1 |
| InChI | InChI=1S/C32H42N6.C30H39FN4.C30H41FN4.C30H38N6/c1-24(2)36-15-17-38(18-16-36)32(11-4-12-32)23-34-28-9-13-37(14-10-28)29-6-3-5-26(20-29)31-21-27-19-25(22-33)7-8-30(27)35-31;1-33-16-18-35(19-17-33)30(11-3-12-30)13-8-23-9-14-34(15-10-23)27-5-2-4-24(21-27)29-22-25-20-26(31)6-7-28(25)32-29;1-22(2)34-17-15-33(16-18-34)12-4-5-24-10-13-35(14-11-24)27-8-6-23(3)28(21-27)30-20-25-19-26(31)7-9-29(25)32-30;1-34-14-16-36(17-15-34)30(10-3-11-30)22-32-26-8-12-35(13-9-26)27-5-2-4-24(19-27)29-20-25-18-23(21-31)6-7-28(25)33-29/h3,5-8,19-21,24,28,34-35H,4,9-18,23H2,1-2H3;2,4-7,20-23,32H,3,8-19H2,1H3;6-9,19-22,24,32H,4-5,10-18H2,1-3H3;2,4-7,18-20,26,32-33H,3,8-17,22H2,1H3 |
| InChIKey | MCWLUWSADGMEOH-UHFFFAOYSA-N |
| XLogP | 22.09 |
| TPSA | 173.68 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 144 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1944.76 |
| LogP ≤ 5 | 22.09 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 16 |