C106H126Br2Cl3F9N7NaO23 — CID 167557163
sodium;3-amino-5-methoxyphenol;2-bromo-2-(4-chlorophenyl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;5-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]pentanoic acid;methane;methyl 5-(3-amino-5-methoxyphenoxy)pentanoate;methyl 5-bromopentanoate;methyl 5-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]pentanoate;hydroxide (PubChem CID 167557163) has the molecular formula C106H126Br2Cl3F9N7NaO23 and a molecular weight of 2326.34 g/mol. Its IUPAC name is sodium;3-amino-5-methoxyphenol;2-bromo-2-(4-chlorophenyl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;5-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]pentanoic acid;methane;methyl 5-(3-amino-5-methoxyphenoxy)pentanoate;methyl 5-bromopentanoate;methyl 5-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]pentanoate;hydroxide.
| Compound Name | sodium;3-amino-5-methoxyphenol;2-bromo-2-(4-chlorophenyl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;5-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]pentanoic acid;methane;methyl 5-(3-amino-5-methoxyphenoxy)pentanoate;methyl 5-bromopentanoate;methyl 5-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]pentanoate;hydroxide |
|---|---|
| PubChem CID | 167557163 |
| Molecular Formula | C106H126Br2Cl3F9N7NaO23 |
| Molecular Weight | 2326.34 g/mol |
| Exact Mass | 2321.61 |
| IUPAC Name | sodium;3-amino-5-methoxyphenol;2-bromo-2-(4-chlorophenyl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;5-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]pentanoic acid;methane;methyl 5-(3-amino-5-methoxyphenoxy)pentanoate;methyl 5-bromopentanoate;methyl 5-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]pentanoate;hydroxide |
| SMILES | C.C.C.C.COC(=O)CCCCBr.COC(=O)CCCCOc1cc(N)cc(OC)c1.COC(=O)CCCCOc1cc(NC(C(=O)N2CCc3ccc(OC(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OC)c1.COc1cc(N)cc(O)c1.COc1cc(NC(C(=O)N2CCc3ccc(OC(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OCCCCC(=O)O)c1.O=C(C(Br)c1ccc(Cl)cc1)N1CCc2ccc(OC(F)(F)F)cc21.[Na+].[OH-] |
| InChI | InChI=1S/C30H30ClF3N2O6.C29H28ClF3N2O6.C17H12BrClF3NO2.C13H19NO4.C7H9NO2.C6H11BrO2.4CH4.Na.H2O/c1-39-24-15-22(16-25(17-24)41-14-4-3-5-27(37)40-2)35-28(20-6-9-21(31)10-7-20)29(38)36-13-12-19-8-11-23(18-26(19)36)42-30(32,33)34;1-39-23-14-21(15-24(16-23)40-13-3-2-4-26(36)37)34-27(19-5-8-20(30)9-6-19)28(38)35-12-11-18-7-10-22(17-25(18)35)41-29(31,32)33;18-15(11-1-4-12(19)5-2-11)16(24)23-8-7-10-3-6-13(9-14(10)23)25-17(20,21)22;1-16-11-7-10(14)8-12(9-11)18-6-4-3-5-13(15)17-2;1-10-7-3-5(8)2-6(9)4-7;1-9-6(8)4-2-3-5-7;;;;;;/h6-11,15-18,28,35H,3-5,12-14H2,1-2H3;5-10,14-17,27,34H,2-4,11-13H2,1H3,(H,36,37);1-6,9,15H,7-8H2;7-9H,3-6,14H2,1-2H3;2-4,9H,8H2,1H3;2-5H2,1H3;4*1H4;;1H2/q;;;;;;;;;;+1;/p-1 |
| InChIKey | DDTPBOZAUXRUBF-UHFFFAOYSA-M |
| XLogP | 22.68 |
| TPSA | 395.76 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 39 |
| Heavy Atoms | 151 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2326.34 |
| LogP ≤ 5 | 22.68 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 26 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
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