1-[3-[(1R,5S)-3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-ethylindole-3-carboxamide;1-[1-[3-[(1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone;1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-ethylindole-3-carboxamide;N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[(1R,5S)-3-(2-oxo-2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide
C133H142Cl9FN12O8 — CID 159622943
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[3-[(1R,5S)-3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-ethylindole-3-carboxamide;1-[1-[3-[(1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone;1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-ethylindole-3-carboxamide;N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[(1R,5S)-3-(2-oxo-2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide
SMILESCC(=O)c1cn(CCCN2[C@@H]3CC[C@H]2CC(Oc2ccc(Cl)cc2)C3)c2ccccc12.CCc1cccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cn(CCCN3[C@@H]4CC[C@H]3CC(CC(=O)c3ccc(Cl)cc3)C4)c12.CCc1cccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cn(CCCN3[C@@H]4CC[C@H]3CC(CC(=O)c3ccc(F)c(Cl)c3)C4)c12.CCc1cccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cn(CCCN3[C@@H]4CC[C@H]3CC(CC(=O)c3ccccn3)C4)c12
InChIInChI=1S/C36H37Cl3FN3O2.C36H38Cl3N3O2.C35H38Cl2N4O2.C26H29ClN2O2/c1-2-24-5-3-6-28-29(36(45)41-20-22-7-11-30(37)31(38)17-22)21-42(35(24)28)13-4-14-43-26-9-10-27(43)16-23(15-26)18-34(44)25-8-12-33(40)32(39)19-25;1-2-25-5-3-6-30-31(36(44)40-21-23-7-14-32(38)33(39)19-23)22-41(35(25)30)15-4-16-42-28-12-13-29(42)18-24(17-28)20-34(43)26-8-10-27(37)11-9-26;1-2-25-7-5-8-28-29(35(43)39-21-23-10-13-30(36)31(37)19-23)22-40(34(25)28)15-6-16-41-26-11-12-27(41)18-24(17-26)20-33(42)32-9-3-4-14-38-32;1-18(30)25-17-28(26-6-3-2-5-24(25)26)13-4-14-29-20-9-10-21(29)16-23(15-20)31-22-11-7-19(27)8-12-22/h3,5-8,11-12,17,19,21,23,26-27H,2,4,9-10,13-16,18,20H2,1H3,(H,41,45);3,5-11,14,19,22,24,28-29H,2,4,12-13,15-18,20-21H2,1H3,(H,40,44);3-5,7-10,13-14,19,22,24,26-27H,2,6,11-12,15-18,20-21H2,1H3,(H,39,43);2-3,5-8,11-12,17,20-21,23H,4,9-10,13-16H2,1H3/t23?,26-,27+;24?,28-,29+;24?,26-,27+;20-,21+,23?
InChIKeyMOCTYQMZIXWHDK-ZTIFLSPZSA-N
MW2374.75 g/mol
LogP31.84
Rot. Bonds40
About 1-[3-[(1R,5S)-3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-ethylindole-3-carboxamide;1-[1-[3-[(1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone;1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-ethylindole-3-carboxamide;N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[(1R,5S)-3-(2-oxo-2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide
1-[3-[(1R,5S)-3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-ethylindole-3-carboxamide;1-[1-[3-[(1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone;1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-ethylindole-3-carboxamide;N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[(1R,5S)-3-(2-oxo-2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide (PubChem CID 159622943) has the molecular formula C133H142Cl9FN12O8 and a molecular weight of 2374.75 g/mol. Its IUPAC name is 1-[3-[(1R,5S)-3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-ethylindole-3-carboxamide;1-[1-[3-[(1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone;1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-ethylindole-3-carboxamide;N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[(1R,5S)-3-(2-oxo-2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide.
Molecular Properties
| Compound Name | 1-[3-[(1R,5S)-3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-ethylindole-3-carboxamide;1-[1-[3-[(1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone;1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-ethylindole-3-carboxamide;N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[(1R,5S)-3-(2-oxo-2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide |
|---|---|
| PubChem CID | 159622943 |
| Molecular Formula | C133H142Cl9FN12O8 |
| Molecular Weight | 2374.75 g/mol |
| Exact Mass | 2368.83 |
| IUPAC Name | 1-[3-[(1R,5S)-3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-ethylindole-3-carboxamide;1-[1-[3-[(1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone;1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-ethylindole-3-carboxamide;N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[(1R,5S)-3-(2-oxo-2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide |
| SMILES | CC(=O)c1cn(CCCN2[C@@H]3CC[C@H]2CC(Oc2ccc(Cl)cc2)C3)c2ccccc12.CCc1cccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cn(CCCN3[C@@H]4CC[C@H]3CC(CC(=O)c3ccc(Cl)cc3)C4)c12.CCc1cccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cn(CCCN3[C@@H]4CC[C@H]3CC(CC(=O)c3ccc(F)c(Cl)c3)C4)c12.CCc1cccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cn(CCCN3[C@@H]4CC[C@H]3CC(CC(=O)c3ccccn3)C4)c12 |
| InChI | InChI=1S/C36H37Cl3FN3O2.C36H38Cl3N3O2.C35H38Cl2N4O2.C26H29ClN2O2/c1-2-24-5-3-6-28-29(36(45)41-20-22-7-11-30(37)31(38)17-22)21-42(35(24)28)13-4-14-43-26-9-10-27(43)16-23(15-26)18-34(44)25-8-12-33(40)32(39)19-25;1-2-25-5-3-6-30-31(36(44)40-21-23-7-14-32(38)33(39)19-23)22-41(35(25)30)15-4-16-42-28-12-13-29(42)18-24(17-28)20-34(43)26-8-10-27(37)11-9-26;1-2-25-7-5-8-28-29(35(43)39-21-23-10-13-30(36)31(37)19-23)22-40(34(25)28)15-6-16-41-26-11-12-27(41)18-24(17-26)20-33(42)32-9-3-4-14-38-32;1-18(30)25-17-28(26-6-3-2-5-24(25)26)13-4-14-29-20-9-10-21(29)16-23(15-20)31-22-11-7-19(27)8-12-22/h3,5-8,11-12,17,19,21,23,26-27H,2,4,9-10,13-16,18,20H2,1H3,(H,41,45);3,5-11,14,19,22,24,28-29H,2,4,12-13,15-18,20-21H2,1H3,(H,40,44);3-5,7-10,13-14,19,22,24,26-27H,2,6,11-12,15-18,20-21H2,1H3,(H,39,43);2-3,5-8,11-12,17,20-21,23H,4,9-10,13-16H2,1H3/t23?,26-,27+;24?,28-,29+;24?,26-,27+;20-,21+,23? |
| InChIKey | MOCTYQMZIXWHDK-ZTIFLSPZSA-N |
| XLogP | 31.84 |
| TPSA | 210.38 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 163 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2374.75 |
| LogP ≤ 5 | 31.84 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 17 |
Frequently Asked Questions
What is the IUPAC name of 1-[3-[(1R,5S)-3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-ethylindole-3-carboxamide;1-[1-[3-[(1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone;1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-ethylindole-3-carboxamide;N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[(1R,5S)-3-(2-oxo-2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide?
The IUPAC name of 1-[3-[(1R,5S)-3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-ethylindole-3-carboxamide;1-[1-[3-[(1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone;1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-ethylindole-3-carboxamide;N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[(1R,5S)-3-(2-oxo-2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide (CID 159622943) is 1-[3-[(1R,5S)-3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-ethylindole-3-carboxamide;1-[1-[3-[(1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone;1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-ethylindole-3-carboxamide;N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[(1R,5S)-3-(2-oxo-2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide.
What is the SMILES notation for 1-[3-[(1R,5S)-3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-ethylindole-3-carboxamide;1-[1-[3-[(1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone;1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-ethylindole-3-carboxamide;N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[(1R,5S)-3-(2-oxo-2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide?
The canonical SMILES for 1-[3-[(1R,5S)-3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-ethylindole-3-carboxamide;1-[1-[3-[(1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone;1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-ethylindole-3-carboxamide;N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[(1R,5S)-3-(2-oxo-2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide is CC(=O)c1cn(CCCN2[C@@H]3CC[C@H]2CC(Oc2ccc(Cl)cc2)C3)c2ccccc12.CCc1cccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cn(CCCN3[C@@H]4CC[C@H]3CC(CC(=O)c3ccc(Cl)cc3)C4)c12.CCc1cccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cn(CCCN3[C@@H]4CC[C@H]3CC(CC(=O)c3ccc(F)c(Cl)c3)C4)c12.CCc1cccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cn(CCCN3[C@@H]4CC[C@H]3CC(CC(=O)c3ccccn3)C4)c12.
What is the InChIKey of 1-[3-[(1R,5S)-3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-ethylindole-3-carboxamide;1-[1-[3-[(1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone;1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-ethylindole-3-carboxamide;N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[(1R,5S)-3-(2-oxo-2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide?
The InChIKey is MOCTYQMZIXWHDK-ZTIFLSPZSA-N. The full InChI is InChI=1S/C36H37Cl3FN3O2.C36H38Cl3N3O2.C35H38Cl2N4O2.C26H29ClN2O2/c1-2-24-5-3-6-28-29(36(45)41-20-22-7-11-30(37)31(38)17-22)21-42(35(24)28)13-4-14-43-26-9-10-27(43)16-23(15-26)18-34(44)25-8-12-33(40)32(39)19-25;1-2-25-5-3-6-30-31(36(44)40-21-23-7-14-32(38)33(39)19-23)22-41(35(25)30)15-4-16-42-28-12-13-29(42)18-24(17-28)20-34(43)26-8-10-27(37)11-9-26;1-2-25-7-5-8-28-29(35(43)39-21-23-10-13-30(36)31(37)19-23)22-40(34(25)28)15-6-16-41-26-11-12-27(41)18-24(17-26)20-33(42)32-9-3-4-14-38-32;1-18(30)25-17-28(26-6-3-2-5-24(25)26)13-4-14-29-20-9-10-21(29)16-23(15-20)31-22-11-7-19(27)8-12-22/h3,5-8,11-12,17,19,21,23,26-27H,2,4,9-10,13-16,18,20H2,1H3,(H,41,45);3,5-11,14,19,22,24,28-29H,2,4,12-13,15-18,20-21H2,1H3,(H,40,44);3-5,7-10,13-14,19,22,24,26-27H,2,6,11-12,15-18,20-21H2,1H3,(H,39,43);2-3,5-8,11-12,17,20-21,23H,4,9-10,13-16H2,1H3/t23?,26-,27+;24?,28-,29+;24?,26-,27+;20-,21+,23?.
What are the key properties of 1-[3-[(1R,5S)-3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-ethylindole-3-carboxamide;1-[1-[3-[(1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone;1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-ethylindole-3-carboxamide;N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[(1R,5S)-3-(2-oxo-2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide?
1-[3-[(1R,5S)-3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-ethylindole-3-carboxamide;1-[1-[3-[(1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone;1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-ethylindole-3-carboxamide;N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[(1R,5S)-3-(2-oxo-2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide has a molecular weight of 2374.75 g/mol, XLogP of 31.84, 40 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1R,5S)-3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-ethylindole-3-carboxamide;1-[1-[3-[(1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone;1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-ethylindole-3-carboxamide;N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[(1R,5S)-3-(2-oxo-2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide is sourced from PubChem (CID 159622943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159622943 — identifiers, structure, computed properties (public domain)
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