C126H163ClF4N12O3 — CID 159291767
6-tert-butyl-5-chloro-1H-indole;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;6-tert-butyl-5-ethyl-1H-indole;6-tert-butyl-5-fluoro-1H-indole;(6-tert-butyl-1H-indol-5-yl)-piperidin-1-ylmethanone;4-tert-butyl-3-methyl-1H-indole;6-tert-butyl-N-(2-methylpropyl)-1H-indole-5-carboxamide;6-tert-butyl-5-(trifluoromethyl)-1H-indole;5,6-ditert-butyl-1H-indole (PubChem CID 159291767) has the molecular formula C126H163ClF4N12O3 and a molecular weight of 2005.22 g/mol. Its IUPAC name is 6-tert-butyl-5-chloro-1H-indole;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;6-tert-butyl-5-ethyl-1H-indole;6-tert-butyl-5-fluoro-1H-indole;(6-tert-butyl-1H-indol-5-yl)-piperidin-1-ylmethanone;4-tert-butyl-3-methyl-1H-indole;6-tert-butyl-N-(2-methylpropyl)-1H-indole-5-carboxamide;6-tert-butyl-5-(trifluoromethyl)-1H-indole;5,6-ditert-butyl-1H-indole.
| Compound Name | 6-tert-butyl-5-chloro-1H-indole;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;6-tert-butyl-5-ethyl-1H-indole;6-tert-butyl-5-fluoro-1H-indole;(6-tert-butyl-1H-indol-5-yl)-piperidin-1-ylmethanone;4-tert-butyl-3-methyl-1H-indole;6-tert-butyl-N-(2-methylpropyl)-1H-indole-5-carboxamide;6-tert-butyl-5-(trifluoromethyl)-1H-indole;5,6-ditert-butyl-1H-indole |
|---|---|
| PubChem CID | 159291767 |
| Molecular Formula | C126H163ClF4N12O3 |
| Molecular Weight | 2005.22 g/mol |
| Exact Mass | 2003.26 |
| IUPAC Name | 6-tert-butyl-5-chloro-1H-indole;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;6-tert-butyl-5-ethyl-1H-indole;6-tert-butyl-5-fluoro-1H-indole;(6-tert-butyl-1H-indol-5-yl)-piperidin-1-ylmethanone;4-tert-butyl-3-methyl-1H-indole;6-tert-butyl-N-(2-methylpropyl)-1H-indole-5-carboxamide;6-tert-butyl-5-(trifluoromethyl)-1H-indole;5,6-ditert-butyl-1H-indole |
| SMILES | CC(C)(C)c1cc2[nH]ccc2cc1C(=O)N1CCCCC1.CC(C)(C)c1cc2[nH]ccc2cc1C(F)(F)F.CC(C)(C)c1cc2[nH]ccc2cc1Cl.CC(C)(C)c1cc2[nH]ccc2cc1F.CC(C)(C)c1cc2cc[nH]c2cc1C(C)(C)C.CC(C)(C)c1ccc2[nH]c(=O)[nH]c2c1.CC(C)CNC(=O)c1cc2cc[nH]c2cc1C(C)(C)C.CCc1cc2cc[nH]c2cc1C(C)(C)C.Cc1c[nH]c2cccc(C(C)(C)C)c12 |
| InChI | InChI=1S/C18H24N2O.C17H24N2O.C16H23N.C14H19N.C13H14F3N.C13H17N.C12H14ClN.C12H14FN.C11H14N2O/c1-18(2,3)15-12-16-13(7-8-19-16)11-14(15)17(21)20-9-5-4-6-10-20;1-11(2)10-19-16(20)13-8-12-6-7-18-15(12)9-14(13)17(3,4)5;1-15(2,3)12-9-11-7-8-17-14(11)10-13(12)16(4,5)6;1-5-10-8-11-6-7-15-13(11)9-12(10)14(2,3)4;1-12(2,3)9-7-11-8(4-5-17-11)6-10(9)13(14,15)16;1-9-8-14-11-7-5-6-10(12(9)11)13(2,3)4;2*1-12(2,3)9-7-11-8(4-5-14-11)6-10(9)13;1-11(2,3)7-4-5-8-9(6-7)13-10(14)12-8/h7-8,11-12,19H,4-6,9-10H2,1-3H3;6-9,11,18H,10H2,1-5H3,(H,19,20);7-10,17H,1-6H3;6-9,15H,5H2,1-4H3;4-7,17H,1-3H3;5-8,14H,1-4H3;2*4-7,14H,1-3H3;4-6H,1-3H3,(H2,12,13,14) |
| InChIKey | LAFHKAUINAHKFH-UHFFFAOYSA-N |
| XLogP | 34.87 |
| TPSA | 224.38 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 146 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2005.22 |
| LogP ≤ 5 | 34.87 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 3 |