C157H187BrClF6N21O16 — CID 172982079
2-bromo-N-[[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]methyl]acetamide;2-chloro-N-[[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]methyl]acetamide;2-(dimethylamino)-N-[[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]methyl]acetamide;N-[[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-3-[(E)-hydroxyiminomethyl]indol-6-yl]methyl]acetamide;N-[[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-3-(hydroxymethyl)indol-6-yl]methyl]acetamide;N-[[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]methyl]-2-piperidin-1-ylacetamide;oxalic acid (PubChem CID 172982079) has the molecular formula C157H187BrClF6N21O16 and a molecular weight of 2853.70 g/mol. Its IUPAC name is 2-bromo-N-[[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]methyl]acetamide;2-chloro-N-[[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]methyl]acetamide;2-(dimethylamino)-N-[[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]methyl]acetamide;N-[[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-3-[(E)-hydroxyiminomethyl]indol-6-yl]methyl]acetamide;N-[[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-3-(hydroxymethyl)indol-6-yl]methyl]acetamide;N-[[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]methyl]-2-piperidin-1-ylacetamide;oxalic acid.
| Compound Name | 2-bromo-N-[[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]methyl]acetamide;2-chloro-N-[[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]methyl]acetamide;2-(dimethylamino)-N-[[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]methyl]acetamide;N-[[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-3-[(E)-hydroxyiminomethyl]indol-6-yl]methyl]acetamide;N-[[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-3-(hydroxymethyl)indol-6-yl]methyl]acetamide;N-[[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]methyl]-2-piperidin-1-ylacetamide;oxalic acid |
|---|---|
| PubChem CID | 172982079 |
| Molecular Formula | C157H187BrClF6N21O16 |
| Molecular Weight | 2853.70 g/mol |
| Exact Mass | 2850.32 |
| IUPAC Name | 2-bromo-N-[[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]methyl]acetamide;2-chloro-N-[[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]methyl]acetamide;2-(dimethylamino)-N-[[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]methyl]acetamide;N-[[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-3-[(E)-hydroxyiminomethyl]indol-6-yl]methyl]acetamide;N-[[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-3-(hydroxymethyl)indol-6-yl]methyl]acetamide;N-[[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-6-yl]methyl]-2-piperidin-1-ylacetamide;oxalic acid |
| SMILES | CC(=O)NCc1ccc2c(/C=N/O)cn(C3CCN(CCc4ccc(F)cc4)CC3)c2c1.CC(=O)NCc1ccc2c(CO)cn(C3CCN(CCc4ccc(F)cc4)CC3)c2c1.CN(C)CC(=O)NCc1ccc2ccn(C3CCN(CCc4ccc(F)cc4)CC3)c2c1.O=C(CBr)NCc1ccc2ccn(C3CCN(CCc4ccc(F)cc4)CC3)c2c1.O=C(CCl)NCc1ccc2ccn(C3CCN(CCc4ccc(F)cc4)CC3)c2c1.O=C(CN1CCCCC1)NCc1ccc2ccn(C3CCN(CCc4ccc(F)cc4)CC3)c2c1.O=C(O)C(=O)O.O=C(O)C(=O)O |
| InChI | InChI=1S/C29H37FN4O.C26H33FN4O.C25H29FN4O2.C25H30FN3O2.C24H27BrFN3O.C24H27ClFN3O.2C2H2O4/c30-26-8-5-23(6-9-26)10-16-32-17-12-27(13-18-32)34-19-11-25-7-4-24(20-28(25)34)21-31-29(35)22-33-14-2-1-3-15-33;1-29(2)19-26(32)28-18-21-3-6-22-10-16-31(25(22)17-21)24-11-14-30(15-12-24)13-9-20-4-7-23(27)8-5-20;1-18(31)27-15-20-4-7-24-21(16-28-32)17-30(25(24)14-20)23-9-12-29(13-10-23)11-8-19-2-5-22(26)6-3-19;1-18(31)27-15-20-4-7-24-21(17-30)16-29(25(24)14-20)23-9-12-28(13-10-23)11-8-19-2-5-22(26)6-3-19;2*25-16-24(30)27-17-19-1-4-20-8-14-29(23(20)15-19)22-9-12-28(13-10-22)11-7-18-2-5-21(26)6-3-18;2*3-1(4)2(5)6/h4-9,11,19-20,27H,1-3,10,12-18,21-22H2,(H,31,35);3-8,10,16-17,24H,9,11-15,18-19H2,1-2H3,(H,28,32);2-7,14,16-17,23,32H,8-13,15H2,1H3,(H,27,31);2-7,14,16,23,30H,8-13,15,17H2,1H3,(H,27,31);2*1-6,8,14-15,22H,7,9-13,16-17H2,(H,27,30);2*(H,3,4)(H,5,6)/b;;28-16+;;;;; |
| InChIKey | YYRQJHSJVBQAKC-OAPWOEBSSA-N |
| XLogP | 23.99 |
| TPSA | 432.12 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 44 |
| Heavy Atoms | 202 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2853.70 |
| LogP ≤ 5 | 23.99 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 27 |
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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