C123H132Cl4F9N13O5 — CID 159136547
[3-[1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]methanol;1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;1-butyl-5-[[4-[(3-chloro-2-pyridinyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;[1-butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 159136547) has the molecular formula C123H132Cl4F9N13O5 and a molecular weight of 2185.29 g/mol. Its IUPAC name is [3-[1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]methanol;1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;1-butyl-5-[[4-[(3-chloro-2-pyridinyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;[1-butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone.
| Compound Name | [3-[1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]methanol;1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;1-butyl-5-[[4-[(3-chloro-2-pyridinyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;[1-butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone |
|---|---|
| PubChem CID | 159136547 |
| Molecular Formula | C123H132Cl4F9N13O5 |
| Molecular Weight | 2185.29 g/mol |
| Exact Mass | 2181.91 |
| IUPAC Name | [3-[1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]methanol;1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;1-butyl-5-[[4-[(3-chloro-2-pyridinyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;[1-butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone |
| SMILES | CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(C(=O)N3CCN(Cc4ccccc4Cl)CC3)ccc21.CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4ccccc4Cl)CC3)ccc21.CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4ncccc4Cl)CC3)ccc21.CCCCn1cc(-c2cccc(CO)c2)c2cc(CN3CCN(Cc4ccccc4Cl)CC3)ccc21 |
| InChI | InChI=1S/C31H31ClF3N3O2.C31H33ClF3N3O.C31H36ClN3O.C30H32ClF3N4O/c1-2-3-14-38-21-27(22-8-11-25(12-9-22)40-31(33,34)35)26-19-23(10-13-29(26)38)30(39)37-17-15-36(16-18-37)20-24-6-4-5-7-28(24)32;1-2-3-14-38-22-28(24-9-11-26(12-10-24)39-31(33,34)35)27-19-23(8-13-30(27)38)20-36-15-17-37(18-16-36)21-25-6-4-5-7-29(25)32;1-2-3-13-35-22-29(26-9-6-7-25(18-26)23-36)28-19-24(11-12-31(28)35)20-33-14-16-34(17-15-33)21-27-8-4-5-10-30(27)32;1-2-3-13-38-20-26(23-7-9-24(10-8-23)39-30(32,33)34)25-18-22(6-11-29(25)38)19-36-14-16-37(17-15-36)21-28-27(31)5-4-12-35-28/h4-13,19,21H,2-3,14-18,20H2,1H3;4-13,19,22H,2-3,14-18,20-21H2,1H3;4-12,18-19,22,36H,2-3,13-17,20-21,23H2,1H3;4-12,18,20H,2-3,13-17,19,21H2,1H3 |
| InChIKey | KHOGNSIWZJAGTJ-UHFFFAOYSA-N |
| XLogP | 29.54 |
| TPSA | 123.52 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 35 |
| Heavy Atoms | 154 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2185.29 |
| LogP ≤ 5 | 29.54 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 17 |