C179H229BrFN17O2 — CID 159609131
3-[2-(2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;2-[2-(1-benzofuran-3-yl)ethyl]-7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-ene;5-bromo-3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-5-fluoro-1H-indole;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;[3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indol-5-yl]methanol;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-5-methyl-1H-indole;3-[2-(7-methyl-7-propan-2-yl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole (PubChem CID 159609131) has the molecular formula C179H229BrFN17O2 and a molecular weight of 2749.82 g/mol. Its IUPAC name is 3-[2-(2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;2-[2-(1-benzofuran-3-yl)ethyl]-7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-ene;5-bromo-3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-5-fluoro-1H-indole;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;[3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indol-5-yl]methanol;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-5-methyl-1H-indole;3-[2-(7-methyl-7-propan-2-yl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole.
| Compound Name | 3-[2-(2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;2-[2-(1-benzofuran-3-yl)ethyl]-7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-ene;5-bromo-3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-5-fluoro-1H-indole;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;[3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indol-5-yl]methanol;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-5-methyl-1H-indole;3-[2-(7-methyl-7-propan-2-yl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole |
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| PubChem CID | 159609131 |
| Molecular Formula | C179H229BrFN17O2 |
| Molecular Weight | 2749.82 g/mol |
| Exact Mass | 2746.75 |
| IUPAC Name | 3-[2-(2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;2-[2-(1-benzofuran-3-yl)ethyl]-7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-ene;5-bromo-3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-5-fluoro-1H-indole;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;[3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indol-5-yl]methanol;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-5-methyl-1H-indole;3-[2-(7-methyl-7-propan-2-yl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole |
| SMILES | C1=CC2CCC1CN2CCc1c[nH]c2ccccc12.CC(C)C1(C)CC2C=CC1N(CCc1c[nH]c3ccccc13)C2.CCC1(C)CC2C=CC1N(CCc1c[nH]c3ccc(Br)cc13)C2.CCC1(C)CC2C=CC1N(CCc1c[nH]c3ccc(C)cc13)C2.CCC1(C)CC2C=CC1N(CCc1c[nH]c3ccc(CO)cc13)C2.CCC1(C)CC2C=CC1N(CCc1c[nH]c3ccc(F)cc13)C2.CCC1(C)CC2C=CC1N(CCc1c[nH]c3ccccc13)C2.CCC1(C)CC2C=CC1N(CCc1coc3ccccc13)C2.CCC1CC2C=CC1N(CCc1c[nH]c3ccccc13)C2 |
| InChI | InChI=1S/C21H28N2O.2C21H28N2.C20H25BrN2.C20H25FN2.C20H26N2.C20H25NO.C19H24N2.C17H20N2/c1-3-21(2)11-16-5-7-20(21)23(13-16)9-8-17-12-22-19-6-4-15(14-24)10-18(17)19;1-15(2)21(3)12-16-8-9-20(21)23(14-16)11-10-17-13-22-19-7-5-4-6-18(17)19;1-4-21(3)12-16-6-8-20(21)23(14-16)10-9-17-13-22-19-7-5-15(2)11-18(17)19;2*1-3-20(2)11-14-4-7-19(20)23(13-14)9-8-15-12-22-18-6-5-16(21)10-17(15)18;1-3-20(2)12-15-8-9-19(20)22(14-15)11-10-16-13-21-18-7-5-4-6-17(16)18;1-3-20(2)12-15-8-9-19(20)21(13-15)11-10-16-14-22-18-7-5-4-6-17(16)18;1-2-15-11-14-7-8-19(15)21(13-14)10-9-16-12-20-18-6-4-3-5-17(16)18;1-2-4-17-16(3-1)14(11-18-17)9-10-19-12-13-5-7-15(19)8-6-13/h4-7,10,12,16,20,22,24H,3,8-9,11,13-14H2,1-2H3;4-9,13,15-16,20,22H,10-12,14H2,1-3H3;5-8,11,13,16,20,22H,4,9-10,12,14H2,1-3H3;2*4-7,10,12,14,19,22H,3,8-9,11,13H2,1-2H3;4-9,13,15,19,21H,3,10-12,14H2,1-2H3;4-9,14-15,19H,3,10-13H2,1-2H3;3-8,12,14-15,19-20H,2,9-11,13H2,1H3;1-5,7,11,13,15,18H,6,8-10,12H2 |
| InChIKey | MMLKNUYKTGKEGB-UHFFFAOYSA-N |
| XLogP | 39.28 |
| TPSA | 188.85 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 200 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2749.82 |
| LogP ≤ 5 | 39.28 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 11 |
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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