C118H121Br2Cl3F12N16O19S4 — CID 160797364
tert-butyl N-[(6-bromo-1H-indol-3-yl)methyl]-N-methylcarbamate;tert-butyl N-[[6-bromo-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[6-[(2-chloro-6-methoxy-3-pyridinyl)amino]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[6-[(2-chloro-6-methoxy-3-pyridinyl)-methylamino]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]methyl]-N-methylcarbamate;N-(2-chloro-6-methoxy-3-pyridinyl)-N-methyl-3-(methylaminomethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindol-6-amine (PubChem CID 160797364) has the molecular formula C118H121Br2Cl3F12N16O19S4 and a molecular weight of 2689.77 g/mol. Its IUPAC name is tert-butyl N-[(6-bromo-1H-indol-3-yl)methyl]-N-methylcarbamate;tert-butyl N-[[6-bromo-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[6-[(2-chloro-6-methoxy-3-pyridinyl)amino]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[6-[(2-chloro-6-methoxy-3-pyridinyl)-methylamino]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]methyl]-N-methylcarbamate;N-(2-chloro-6-methoxy-3-pyridinyl)-N-methyl-3-(methylaminomethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindol-6-amine.
| Compound Name | tert-butyl N-[(6-bromo-1H-indol-3-yl)methyl]-N-methylcarbamate;tert-butyl N-[[6-bromo-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[6-[(2-chloro-6-methoxy-3-pyridinyl)amino]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[6-[(2-chloro-6-methoxy-3-pyridinyl)-methylamino]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]methyl]-N-methylcarbamate;N-(2-chloro-6-methoxy-3-pyridinyl)-N-methyl-3-(methylaminomethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindol-6-amine |
|---|---|
| PubChem CID | 160797364 |
| Molecular Formula | C118H121Br2Cl3F12N16O19S4 |
| Molecular Weight | 2689.77 g/mol |
| Exact Mass | 2684.51 |
| IUPAC Name | tert-butyl N-[(6-bromo-1H-indol-3-yl)methyl]-N-methylcarbamate;tert-butyl N-[[6-bromo-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[6-[(2-chloro-6-methoxy-3-pyridinyl)amino]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[6-[(2-chloro-6-methoxy-3-pyridinyl)-methylamino]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]methyl]-N-methylcarbamate;N-(2-chloro-6-methoxy-3-pyridinyl)-N-methyl-3-(methylaminomethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindol-6-amine |
| SMILES | CN(Cc1c[nH]c2cc(Br)ccc12)C(=O)OC(C)(C)C.CN(Cc1cn(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(Br)ccc12)C(=O)OC(C)(C)C.CNCc1cn(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(N(C)c3ccc(OC)nc3Cl)ccc12.COc1ccc(N(C)c2ccc3c(CN(C)C(=O)OC(C)(C)C)cn(S(=O)(=O)c4cccc(C(F)(F)F)c4)c3c2)c(Cl)n1.COc1ccc(Nc2ccc3c(CN(C)C(=O)OC(C)(C)C)cn(S(=O)(=O)c4cccc(C(F)(F)F)c4)c3c2)c(Cl)n1 |
| InChI | InChI=1S/C29H30ClF3N4O5S.C28H28ClF3N4O5S.C24H22ClF3N4O3S.C22H22BrF3N2O4S.C15H19BrN2O2/c1-28(2,3)42-27(38)35(4)16-18-17-37(43(39,40)21-9-7-8-19(14-21)29(31,32)33)24-15-20(10-11-22(18)24)36(5)23-12-13-25(41-6)34-26(23)30;1-27(2,3)41-26(37)35(4)15-17-16-36(42(38,39)20-8-6-7-18(13-20)28(30,31)32)23-14-19(9-10-21(17)23)33-22-11-12-24(40-5)34-25(22)29;1-29-13-15-14-32(36(33,34)18-6-4-5-16(11-18)24(26,27)28)21-12-17(7-8-19(15)21)31(2)20-9-10-22(35-3)30-23(20)25;1-21(2,3)32-20(29)27(4)12-14-13-28(19-11-16(23)8-9-18(14)19)33(30,31)17-7-5-6-15(10-17)22(24,25)26;1-15(2,3)20-14(19)18(4)9-10-8-17-13-7-11(16)5-6-12(10)13/h7-15,17H,16H2,1-6H3;6-14,16,33H,15H2,1-5H3;4-12,14,29H,13H2,1-3H3;5-11,13H,12H2,1-4H3;5-8,17H,9H2,1-4H3 |
| InChIKey | SCPOQCYOPYSUKZ-UHFFFAOYSA-N |
| XLogP | 29.92 |
| TPSA | 387.13 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 174 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2689.77 |
| LogP ≤ 5 | 29.92 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 30 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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