C175H247Br3N12O32 — CID 157463959
2-[1-[10-[4-(1-carboxy-2-methylpropoxy)-2-methyl-3-oxamoylindol-1-yl]decyl]-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoic acid;1,12-dibromododecane;ethyl 2-bromo-3-methylbutanoate;ethyl 2-[1-[10-[4-(1-ethoxy-3-methyl-1-oxobutan-2-yl)oxy-2-methylindol-1-yl]decyl]-2-methylindol-4-yl]oxy-3-methylbutanoate;ethyl 2-[1-[10-[4-(1-ethoxy-3-methyl-1-oxobutan-2-yl)oxy-2-methyl-3-oxamoylindol-1-yl]decyl]-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoate;ethyl 3-methyl-2-[(2-methyl-1H-indol-4-yl)oxy]butanoate;methane;2-methyl-1H-indol-4-ol (PubChem CID 157463959) has the molecular formula C175H247Br3N12O32 and a molecular weight of 3270.66 g/mol. Its IUPAC name is 2-[1-[10-[4-(1-carboxy-2-methylpropoxy)-2-methyl-3-oxamoylindol-1-yl]decyl]-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoic acid;1,12-dibromododecane;ethyl 2-bromo-3-methylbutanoate;ethyl 2-[1-[10-[4-(1-ethoxy-3-methyl-1-oxobutan-2-yl)oxy-2-methylindol-1-yl]decyl]-2-methylindol-4-yl]oxy-3-methylbutanoate;ethyl 2-[1-[10-[4-(1-ethoxy-3-methyl-1-oxobutan-2-yl)oxy-2-methyl-3-oxamoylindol-1-yl]decyl]-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoate;ethyl 3-methyl-2-[(2-methyl-1H-indol-4-yl)oxy]butanoate;methane;2-methyl-1H-indol-4-ol.
| Compound Name | 2-[1-[10-[4-(1-carboxy-2-methylpropoxy)-2-methyl-3-oxamoylindol-1-yl]decyl]-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoic acid;1,12-dibromododecane;ethyl 2-bromo-3-methylbutanoate;ethyl 2-[1-[10-[4-(1-ethoxy-3-methyl-1-oxobutan-2-yl)oxy-2-methylindol-1-yl]decyl]-2-methylindol-4-yl]oxy-3-methylbutanoate;ethyl 2-[1-[10-[4-(1-ethoxy-3-methyl-1-oxobutan-2-yl)oxy-2-methyl-3-oxamoylindol-1-yl]decyl]-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoate;ethyl 3-methyl-2-[(2-methyl-1H-indol-4-yl)oxy]butanoate;methane;2-methyl-1H-indol-4-ol |
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| PubChem CID | 157463959 |
| Molecular Formula | C175H247Br3N12O32 |
| Molecular Weight | 3270.66 g/mol |
| Exact Mass | 3265.56 |
| IUPAC Name | 2-[1-[10-[4-(1-carboxy-2-methylpropoxy)-2-methyl-3-oxamoylindol-1-yl]decyl]-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoic acid;1,12-dibromododecane;ethyl 2-bromo-3-methylbutanoate;ethyl 2-[1-[10-[4-(1-ethoxy-3-methyl-1-oxobutan-2-yl)oxy-2-methylindol-1-yl]decyl]-2-methylindol-4-yl]oxy-3-methylbutanoate;ethyl 2-[1-[10-[4-(1-ethoxy-3-methyl-1-oxobutan-2-yl)oxy-2-methyl-3-oxamoylindol-1-yl]decyl]-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoate;ethyl 3-methyl-2-[(2-methyl-1H-indol-4-yl)oxy]butanoate;methane;2-methyl-1H-indol-4-ol |
| SMILES | BrCCCCCCCCCCCCBr.C.CCOC(=O)C(Br)C(C)C.CCOC(=O)C(Oc1cccc2[nH]c(C)cc12)C(C)C.CCOC(=O)C(Oc1cccc2c1c(C(=O)C(N)=O)c(C)n2CCCCCCCCCCn1c(C)c(C(=O)C(N)=O)c2c(OC(C(=O)OCC)C(C)C)cccc21)C(C)C.CCOC(=O)C(Oc1cccc2c1cc(C)n2CCCCCCCCCCn1c(C)cc2c(OC(C(=O)OCC)C(C)C)cccc21)C(C)C.Cc1c(C(=O)C(N)=O)c2c(OC(C(=O)O)C(C)C)cccc2n1CCCCCCCCCCn1c(C)c(C(=O)C(N)=O)c2c(OC(C(=O)O)C(C)C)cccc21.Cc1cc2c(O)cccc2[nH]1 |
| InChI | InChI=1S/C46H62N4O10.C42H54N4O10.C42H60N2O6.C16H21NO3.C12H24Br2.C9H9NO.C7H13BrO2.CH4/c1-9-57-45(55)41(27(3)4)59-33-23-19-21-31-37(33)35(39(51)43(47)53)29(7)49(31)25-17-15-13-11-12-14-16-18-26-50-30(8)36(40(52)44(48)54)38-32(50)22-20-24-34(38)60-42(28(5)6)46(56)58-10-2;1-23(2)37(41(51)52)55-29-19-15-17-27-33(29)31(35(47)39(43)49)25(5)45(27)21-13-11-9-7-8-10-12-14-22-46-26(6)32(36(48)40(44)50)34-28(46)18-16-20-30(34)56-38(24(3)4)42(53)54;1-9-47-41(45)39(29(3)4)49-37-23-19-21-35-33(37)27-31(7)43(35)25-17-15-13-11-12-14-16-18-26-44-32(8)28-34-36(44)22-20-24-38(34)50-40(30(5)6)42(46)48-10-2;1-5-19-16(18)15(10(2)3)20-14-8-6-7-13-12(14)9-11(4)17-13;13-11-9-7-5-3-1-2-4-6-8-10-12-14;1-6-5-7-8(10-6)3-2-4-9(7)11;1-4-10-7(9)6(8)5(2)3;/h19-24,27-28,41-42H,9-18,25-26H2,1-8H3,(H2,47,53)(H2,48,54);15-20,23-24,37-38H,7-14,21-22H2,1-6H3,(H2,43,49)(H2,44,50)(H,51,52)(H,53,54);19-24,27-30,39-40H,9-18,25-26H2,1-8H3;6-10,15,17H,5H2,1-4H3;1-12H2;2-5,10-11H,1H3;5-6H,4H2,1-3H3;1H4 |
| InChIKey | BUGGQZWLRGYCTF-UHFFFAOYSA-N |
| XLogP | 37.52 |
| TPSA | 619.04 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 88 |
| Heavy Atoms | 222 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3270.66 |
| LogP ≤ 5 | 37.52 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 36 |
| 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': 'diketo_group', 'substructure': 'N/A'} |
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