C119H106BrF5N16O17 — CID 157383629
N-[[1-[2-(1-benzoyl-4-fluoroindol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;3-[2-[(1-benzoylpyrrolidin-3-yl)methylamino]-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide;N-[(1-benzoylpyrrolidin-3-yl)methyl]-2-(4-fluoro-1H-indol-3-yl)-2-oxoacetamide;N-[[(3S)-1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;N-[[1-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide (PubChem CID 157383629) has the molecular formula C119H106BrF5N16O17 and a molecular weight of 2207.15 g/mol. Its IUPAC name is N-[[1-[2-(1-benzoyl-4-fluoroindol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;3-[2-[(1-benzoylpyrrolidin-3-yl)methylamino]-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide;N-[(1-benzoylpyrrolidin-3-yl)methyl]-2-(4-fluoro-1H-indol-3-yl)-2-oxoacetamide;N-[[(3S)-1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;N-[[1-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide.
| Compound Name | N-[[1-[2-(1-benzoyl-4-fluoroindol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;3-[2-[(1-benzoylpyrrolidin-3-yl)methylamino]-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide;N-[(1-benzoylpyrrolidin-3-yl)methyl]-2-(4-fluoro-1H-indol-3-yl)-2-oxoacetamide;N-[[(3S)-1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;N-[[1-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide |
|---|---|
| PubChem CID | 157383629 |
| Molecular Formula | C119H106BrF5N16O17 |
| Molecular Weight | 2207.15 g/mol |
| Exact Mass | 2204.70 |
| IUPAC Name | N-[[1-[2-(1-benzoyl-4-fluoroindol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;3-[2-[(1-benzoylpyrrolidin-3-yl)methylamino]-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide;N-[(1-benzoylpyrrolidin-3-yl)methyl]-2-(4-fluoro-1H-indol-3-yl)-2-oxoacetamide;N-[[(3S)-1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;N-[[1-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide |
| SMILES | CNC(=O)c1ccc(F)c2c(C(=O)C(=O)NCC3CCN(C(=O)c4ccccc4)C3)c[nH]c12.O=C(NCC1CCN(C(=O)C(=O)c2c[nH]c3cccc(F)c23)C1)c1ccccc1.O=C(NCC1CCN(C(=O)C(=O)c2cn(C(=O)c3ccccc3)c3cccc(F)c23)C1)c1ccccc1.O=C(NCC1CCN(C(=O)c2ccccc2)C1)C(=O)c1c[nH]c2cccc(F)c12.O=C(NC[C@@H]1CCN(C(=O)C(=O)c2c[nH]c3c(Br)ccc(F)c23)C1)c1ccccc1 |
| InChI | InChI=1S/C29H24FN3O4.C24H23FN4O4.C22H19BrFN3O3.2C22H20FN3O3/c30-23-12-7-13-24-25(23)22(18-33(24)28(36)21-10-5-2-6-11-21)26(34)29(37)32-15-14-19(17-32)16-31-27(35)20-8-3-1-4-9-20;1-26-22(31)16-7-8-18(25)19-17(12-27-20(16)19)21(30)23(32)28-11-14-9-10-29(13-14)24(33)15-5-3-2-4-6-15;23-16-6-7-17(24)18-15(11-25-19(16)18)20(28)22(30)27-9-8-13(12-27)10-26-21(29)14-4-2-1-3-5-14;23-17-7-4-8-18-19(17)16(12-24-18)20(27)21(28)25-11-14-9-10-26(13-14)22(29)15-5-2-1-3-6-15;23-17-7-4-8-18-19(17)16(12-24-18)20(27)22(29)26-10-9-14(13-26)11-25-21(28)15-5-2-1-3-6-15/h1-13,18-19H,14-17H2,(H,31,35);2-8,12,14,27H,9-11,13H2,1H3,(H,26,31)(H,28,32);1-7,11,13,25H,8-10,12H2,(H,26,29);2*1-8,12,14,24H,9-11,13H2,(H,25,28)/t;;13-;;/m..0../s1 |
| InChIKey | BLECMVSVWOPZFK-VEKYKZPFSA-N |
| XLogP | 15.12 |
| TPSA | 446.66 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 158 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2207.15 |
| LogP ≤ 5 | 15.12 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 18 |
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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