C144H183FN24O16S4 — CID 162184114
bis(N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide);N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-(5-methylsulfanyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-(5-methylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-ethylsulfanyl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-4-(4-fluorophenyl)-2-methyl-5-[(Z)-(5-methylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide (PubChem CID 162184114) has the molecular formula C144H183FN24O16S4 and a molecular weight of 2653.47 g/mol. Its IUPAC name is bis(N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide);N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-(5-methylsulfanyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-(5-methylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-ethylsulfanyl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-4-(4-fluorophenyl)-2-methyl-5-[(Z)-(5-methylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide.
| Compound Name | bis(N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide);N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-(5-methylsulfanyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-(5-methylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-ethylsulfanyl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-4-(4-fluorophenyl)-2-methyl-5-[(Z)-(5-methylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide |
|---|---|
| PubChem CID | 162184114 |
| Molecular Formula | C144H183FN24O16S4 |
| Molecular Weight | 2653.47 g/mol |
| Exact Mass | 2651.31 |
| IUPAC Name | bis(N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide);N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-(5-methylsulfanyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-(5-methylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-ethylsulfanyl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-4-(4-fluorophenyl)-2-methyl-5-[(Z)-(5-methylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide |
| SMILES | CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C)cc32)c1C.CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C)cc32)c1C.CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(S(C)(=O)=O)cc32)c1-c1ccc(F)cc1.CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(S(C)(=O)=O)cc32)c1C.CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(SC)cc32)c1C.CCSc1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)NCCN(CC)CC)c1C)C(=O)N2 |
| InChI | InChI=1S/C28H31FN4O4S.C24H32N4O2S.C23H30N4O4S.C23H30N4O2S.2C23H30N4O2/c1-5-33(6-2)14-13-30-28(35)25-17(3)31-24(26(25)18-7-9-19(29)10-8-18)16-22-21-15-20(38(4,36)37)11-12-23(21)32-27(22)34;1-6-28(7-2)12-11-25-24(30)22-15(4)21(26-16(22)5)14-19-18-13-17(31-8-3)9-10-20(18)27-23(19)29;1-6-27(7-2)11-10-24-23(29)21-14(3)20(25-15(21)4)13-18-17-12-16(32(5,30)31)8-9-19(17)26-22(18)28;1-6-27(7-2)11-10-24-23(29)21-14(3)20(25-15(21)4)13-18-17-12-16(30-5)8-9-19(17)26-22(18)28;2*1-6-27(7-2)11-10-24-23(29)21-15(4)20(25-16(21)5)13-18-17-12-14(3)8-9-19(17)26-22(18)28/h7-12,15-16,31H,5-6,13-14H2,1-4H3,(H,30,35)(H,32,34);9-10,13-14,26H,6-8,11-12H2,1-5H3,(H,25,30)(H,27,29);8-9,12-13,25H,6-7,10-11H2,1-5H3,(H,24,29)(H,26,28);8-9,12-13,25H,6-7,10-11H2,1-5H3,(H,24,29)(H,26,28);2*8-9,12-13,25H,6-7,10-11H2,1-5H3,(H,24,29)(H,26,28)/b22-16-;19-14-;4*18-13- |
| InChIKey | ZPKWNKNCQHJOIM-LDVBXTQJSA-N |
| XLogP | 21.93 |
| TPSA | 531.66 Ų |
| H-Bond Donors | 18 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 48 |
| Heavy Atoms | 189 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2653.47 |
| LogP ≤ 5 | 21.93 |
| H-Bond Donors ≤ 5 | 18 |
| H-Bond Acceptors ≤ 10 | 24 |
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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