C158H166BIN10O20 — CID 158785047
1-O-tert-butyl 2-O-ethyl 5-phenylindole-1,2-dicarboxylate;tert-butyl 5-phenylindole-1-carboxylate;ethane;ethyl 5-phenyl-1H-indole-2-carboxylate;1H-indol-5-ylboronic acid;iodobenzene;3-isocyanato-4-phenylbutan-2-one;(5-phenyl-1H-indol-2-yl)methanol;(5-phenyl-1H-indol-2-yl)methyl N-(3-oxo-1-phenylbutan-2-yl)carbamate;3-phenyl-2-[(5-phenyl-1H-indol-2-yl)methoxycarbonylamino]propanoic acid;propane (PubChem CID 158785047) has the molecular formula C158H166BIN10O20 and a molecular weight of 2662.83 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 5-phenylindole-1,2-dicarboxylate;tert-butyl 5-phenylindole-1-carboxylate;ethane;ethyl 5-phenyl-1H-indole-2-carboxylate;1H-indol-5-ylboronic acid;iodobenzene;3-isocyanato-4-phenylbutan-2-one;(5-phenyl-1H-indol-2-yl)methanol;(5-phenyl-1H-indol-2-yl)methyl N-(3-oxo-1-phenylbutan-2-yl)carbamate;3-phenyl-2-[(5-phenyl-1H-indol-2-yl)methoxycarbonylamino]propanoic acid;propane.
| Compound Name | 1-O-tert-butyl 2-O-ethyl 5-phenylindole-1,2-dicarboxylate;tert-butyl 5-phenylindole-1-carboxylate;ethane;ethyl 5-phenyl-1H-indole-2-carboxylate;1H-indol-5-ylboronic acid;iodobenzene;3-isocyanato-4-phenylbutan-2-one;(5-phenyl-1H-indol-2-yl)methanol;(5-phenyl-1H-indol-2-yl)methyl N-(3-oxo-1-phenylbutan-2-yl)carbamate;3-phenyl-2-[(5-phenyl-1H-indol-2-yl)methoxycarbonylamino]propanoic acid;propane |
|---|---|
| PubChem CID | 158785047 |
| Molecular Formula | C158H166BIN10O20 |
| Molecular Weight | 2662.83 g/mol |
| Exact Mass | 2661.14 |
| IUPAC Name | 1-O-tert-butyl 2-O-ethyl 5-phenylindole-1,2-dicarboxylate;tert-butyl 5-phenylindole-1-carboxylate;ethane;ethyl 5-phenyl-1H-indole-2-carboxylate;1H-indol-5-ylboronic acid;iodobenzene;3-isocyanato-4-phenylbutan-2-one;(5-phenyl-1H-indol-2-yl)methanol;(5-phenyl-1H-indol-2-yl)methyl N-(3-oxo-1-phenylbutan-2-yl)carbamate;3-phenyl-2-[(5-phenyl-1H-indol-2-yl)methoxycarbonylamino]propanoic acid;propane |
| SMILES | CC.CC.CC.CC(=O)C(Cc1ccccc1)N=C=O.CC(=O)C(Cc1ccccc1)NC(=O)OCc1cc2cc(-c3ccccc3)ccc2[nH]1.CC(C)(C)OC(=O)n1ccc2cc(-c3ccccc3)ccc21.CCC.CCOC(=O)c1cc2cc(-c3ccccc3)ccc2[nH]1.CCOC(=O)c1cc2cc(-c3ccccc3)ccc2n1C(=O)OC(C)(C)C.Ic1ccccc1.O=C(NC(Cc1ccccc1)C(=O)O)OCc1cc2cc(-c3ccccc3)ccc2[nH]1.OB(O)c1ccc2[nH]ccc2c1.OCc1cc2cc(-c3ccccc3)ccc2[nH]1 |
| InChI | InChI=1S/C26H24N2O3.C25H22N2O4.C22H23NO4.C19H19NO2.C17H15NO2.C15H13NO.C11H11NO2.C8H8BNO2.C6H5I.C3H8.3C2H6/c1-18(29)25(14-19-8-4-2-5-9-19)28-26(30)31-17-23-16-22-15-21(12-13-24(22)27-23)20-10-6-3-7-11-20;28-24(29)23(13-17-7-3-1-4-8-17)27-25(30)31-16-21-15-20-14-19(11-12-22(20)26-21)18-9-5-2-6-10-18;1-5-26-20(24)19-14-17-13-16(15-9-7-6-8-10-15)11-12-18(17)23(19)21(25)27-22(2,3)4;1-19(2,3)22-18(21)20-12-11-16-13-15(9-10-17(16)20)14-7-5-4-6-8-14;1-2-20-17(19)16-11-14-10-13(8-9-15(14)18-16)12-6-4-3-5-7-12;17-10-14-9-13-8-12(6-7-15(13)16-14)11-4-2-1-3-5-11;1-9(14)11(12-8-13)7-10-5-3-2-4-6-10;11-9(12)7-1-2-8-6(5-7)3-4-10-8;7-6-4-2-1-3-5-6;1-3-2;3*1-2/h2-13,15-16,25,27H,14,17H2,1H3,(H,28,30);1-12,14-15,23,26H,13,16H2,(H,27,30)(H,28,29);6-14H,5H2,1-4H3;4-13H,1-3H3;3-11,18H,2H2,1H3;1-9,16-17H,10H2;2-6,11H,7H2,1H3;1-5,10-12H;1-5H;3H2,1-2H3;3*1-2H3 |
| InChIKey | IROMDTYLJUBBEX-UHFFFAOYSA-N |
| XLogP | 35.87 |
| TPSA | 432.23 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 190 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2662.83 |
| LogP ≤ 5 | 35.87 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 22 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'} |
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