1-butyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;1-butyl-5-[[4-[2-(2-chlorophenyl)propan-2-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;[3-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]methanamine;1-butyl-5-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;3-[3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine
C155H168Cl9F10N17O3 — CID 158007498
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-butyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;1-butyl-5-[[4-[2-(2-chlorophenyl)propan-2-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;[3-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]methanamine;1-butyl-5-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;3-[3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine
SMILESCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(C(C)(C)c4ccccc4Cl)CC3)ccc21.CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4cc(F)ccc4Cl)CC3)ccc21.CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4cccc(Cl)c4Cl)CC3)ccc21.CCCCn1cc(-c2cccc(CN)c2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21.NCCCn1cc(-c2ccccc2Cl)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21
InChIInChI=1S/C33H37ClF3N3O.C31H32Cl2F3N3O.C31H36Cl2N4.C31H32ClF4N3O.C29H31Cl3N4/c1-4-5-16-39-23-28(25-11-13-26(14-12-25)41-33(35,36)37)27-21-24(10-15-31(27)39)22-38-17-19-40(20-18-38)32(2,3)29-8-6-7-9-30(29)34;1-2-3-13-39-21-27(23-8-10-25(11-9-23)40-31(34,35)36)26-18-22(7-12-29(26)39)19-37-14-16-38(17-15-37)20-24-5-4-6-28(32)30(24)33;1-2-3-12-37-22-27(25-7-4-6-23(17-25)19-34)26-18-24(10-11-31(26)37)20-35-13-15-36(16-14-35)21-28-29(32)8-5-9-30(28)33;1-2-3-12-39-21-28(23-5-8-26(9-6-23)40-31(34,35)36)27-17-22(4-11-30(27)39)19-37-13-15-38(16-14-37)20-24-18-25(33)7-10-29(24)32;30-26-6-2-1-5-22(26)24-20-36(12-4-11-33)29-10-9-21(17-23(24)29)18-34-13-15-35(16-14-34)19-25-27(31)7-3-8-28(25)32/h6-15,21,23H,4-5,16-20,22H2,1-3H3;4-12,18,21H,2-3,13-17,19-20H2,1H3;4-11,17-18,22H,2-3,12-16,19-21,34H2,1H3;4-11,17-18,21H,2-3,12-16,19-20H2,1H3;1-3,5-10,17,20H,4,11-16,18-19,33H2
InChIKeyFELYXWOEYVWPQZ-UHFFFAOYSA-N
MW2826.22 g/mol
LogP39.59
Rot. Bonds44
About 1-butyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;1-butyl-5-[[4-[2-(2-chlorophenyl)propan-2-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;[3-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]methanamine;1-butyl-5-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;3-[3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine
1-butyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;1-butyl-5-[[4-[2-(2-chlorophenyl)propan-2-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;[3-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]methanamine;1-butyl-5-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;3-[3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine (PubChem CID 158007498) has the molecular formula C155H168Cl9F10N17O3 and a molecular weight of 2826.22 g/mol. Its IUPAC name is 1-butyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;1-butyl-5-[[4-[2-(2-chlorophenyl)propan-2-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;[3-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]methanamine;1-butyl-5-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;3-[3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine.
Molecular Properties
| Compound Name | 1-butyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;1-butyl-5-[[4-[2-(2-chlorophenyl)propan-2-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;[3-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]methanamine;1-butyl-5-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;3-[3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine |
|---|---|
| PubChem CID | 158007498 |
| Molecular Formula | C155H168Cl9F10N17O3 |
| Molecular Weight | 2826.22 g/mol |
| Exact Mass | 2820.06 |
| IUPAC Name | 1-butyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;1-butyl-5-[[4-[2-(2-chlorophenyl)propan-2-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;[3-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]methanamine;1-butyl-5-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;3-[3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine |
| SMILES | CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(C(C)(C)c4ccccc4Cl)CC3)ccc21.CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4cc(F)ccc4Cl)CC3)ccc21.CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4cccc(Cl)c4Cl)CC3)ccc21.CCCCn1cc(-c2cccc(CN)c2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21.NCCCn1cc(-c2ccccc2Cl)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21 |
| InChI | InChI=1S/C33H37ClF3N3O.C31H32Cl2F3N3O.C31H36Cl2N4.C31H32ClF4N3O.C29H31Cl3N4/c1-4-5-16-39-23-28(25-11-13-26(14-12-25)41-33(35,36)37)27-21-24(10-15-31(27)39)22-38-17-19-40(20-18-38)32(2,3)29-8-6-7-9-30(29)34;1-2-3-13-39-21-27(23-8-10-25(11-9-23)40-31(34,35)36)26-18-22(7-12-29(26)39)19-37-14-16-38(17-15-37)20-24-5-4-6-28(32)30(24)33;1-2-3-12-37-22-27(25-7-4-6-23(17-25)19-34)26-18-24(10-11-31(26)37)20-35-13-15-36(16-14-35)21-28-29(32)8-5-9-30(28)33;1-2-3-12-39-21-28(23-5-8-26(9-6-23)40-31(34,35)36)27-17-22(4-11-30(27)39)19-37-13-15-38(16-14-37)20-24-18-25(33)7-10-29(24)32;30-26-6-2-1-5-22(26)24-20-36(12-4-11-33)29-10-9-21(17-23(24)29)18-34-13-15-35(16-14-34)19-25-27(31)7-3-8-28(25)32/h6-15,21,23H,4-5,16-20,22H2,1-3H3;4-12,18,21H,2-3,13-17,19-20H2,1H3;4-11,17-18,22H,2-3,12-16,19-21,34H2,1H3;4-11,17-18,21H,2-3,12-16,19-20H2,1H3;1-3,5-10,17,20H,4,11-16,18-19,33H2 |
| InChIKey | FELYXWOEYVWPQZ-UHFFFAOYSA-N |
| XLogP | 39.59 |
| TPSA | 136.78 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 44 |
| Heavy Atoms | 194 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2826.22 |
| LogP ≤ 5 | 39.59 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 20 |
Frequently Asked Questions
What is the IUPAC name of 1-butyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;1-butyl-5-[[4-[2-(2-chlorophenyl)propan-2-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;[3-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]methanamine;1-butyl-5-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;3-[3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine?
The IUPAC name of 1-butyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;1-butyl-5-[[4-[2-(2-chlorophenyl)propan-2-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;[3-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]methanamine;1-butyl-5-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;3-[3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine (CID 158007498) is 1-butyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;1-butyl-5-[[4-[2-(2-chlorophenyl)propan-2-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;[3-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]methanamine;1-butyl-5-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;3-[3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine.
What is the SMILES notation for 1-butyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;1-butyl-5-[[4-[2-(2-chlorophenyl)propan-2-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;[3-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]methanamine;1-butyl-5-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;3-[3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine?
The canonical SMILES for 1-butyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;1-butyl-5-[[4-[2-(2-chlorophenyl)propan-2-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;[3-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]methanamine;1-butyl-5-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;3-[3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine is CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(C(C)(C)c4ccccc4Cl)CC3)ccc21.CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4cc(F)ccc4Cl)CC3)ccc21.CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4cccc(Cl)c4Cl)CC3)ccc21.CCCCn1cc(-c2cccc(CN)c2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21.NCCCn1cc(-c2ccccc2Cl)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21.
What is the InChIKey of 1-butyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;1-butyl-5-[[4-[2-(2-chlorophenyl)propan-2-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;[3-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]methanamine;1-butyl-5-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;3-[3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine?
The InChIKey is FELYXWOEYVWPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClF3N3O.C31H32Cl2F3N3O.C31H36Cl2N4.C31H32ClF4N3O.C29H31Cl3N4/c1-4-5-16-39-23-28(25-11-13-26(14-12-25)41-33(35,36)37)27-21-24(10-15-31(27)39)22-38-17-19-40(20-18-38)32(2,3)29-8-6-7-9-30(29)34;1-2-3-13-39-21-27(23-8-10-25(11-9-23)40-31(34,35)36)26-18-22(7-12-29(26)39)19-37-14-16-38(17-15-37)20-24-5-4-6-28(32)30(24)33;1-2-3-12-37-22-27(25-7-4-6-23(17-25)19-34)26-18-24(10-11-31(26)37)20-35-13-15-36(16-14-35)21-28-29(32)8-5-9-30(28)33;1-2-3-12-39-21-28(23-5-8-26(9-6-23)40-31(34,35)36)27-17-22(4-11-30(27)39)19-37-13-15-38(16-14-37)20-24-18-25(33)7-10-29(24)32;30-26-6-2-1-5-22(26)24-20-36(12-4-11-33)29-10-9-21(17-23(24)29)18-34-13-15-35(16-14-34)19-25-27(31)7-3-8-28(25)32/h6-15,21,23H,4-5,16-20,22H2,1-3H3;4-12,18,21H,2-3,13-17,19-20H2,1H3;4-11,17-18,22H,2-3,12-16,19-21,34H2,1H3;4-11,17-18,21H,2-3,12-16,19-20H2,1H3;1-3,5-10,17,20H,4,11-16,18-19,33H2.
What are the key properties of 1-butyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;1-butyl-5-[[4-[2-(2-chlorophenyl)propan-2-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;[3-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]methanamine;1-butyl-5-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;3-[3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine?
1-butyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;1-butyl-5-[[4-[2-(2-chlorophenyl)propan-2-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;[3-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]methanamine;1-butyl-5-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;3-[3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine has a molecular weight of 2826.22 g/mol, XLogP of 39.59, 44 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;1-butyl-5-[[4-[2-(2-chlorophenyl)propan-2-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;[3-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]methanamine;1-butyl-5-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;3-[3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine is sourced from PubChem (CID 158007498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158007498 — identifiers, structure, computed properties (public domain)
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