C165H216N26O13 — CID 157101250
(3Z)-5-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;(3Z)-5-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-(1-phenylpiperidin-4-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-(1-pyrimidin-2-ylpiperidin-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[1-(oxan-4-yl)piperidin-4-yl]-1H-indol-2-one (PubChem CID 157101250) has the molecular formula C165H216N26O13 and a molecular weight of 2771.71 g/mol. Its IUPAC name is (3Z)-5-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;(3Z)-5-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-(1-phenylpiperidin-4-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-(1-pyrimidin-2-ylpiperidin-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[1-(oxan-4-yl)piperidin-4-yl]-1H-indol-2-one.
| Compound Name | (3Z)-5-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;(3Z)-5-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-(1-phenylpiperidin-4-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-(1-pyrimidin-2-ylpiperidin-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[1-(oxan-4-yl)piperidin-4-yl]-1H-indol-2-one |
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| PubChem CID | 157101250 |
| Molecular Formula | C165H216N26O13 |
| Molecular Weight | 2771.71 g/mol |
| Exact Mass | 2769.70 |
| IUPAC Name | (3Z)-5-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;(3Z)-5-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-(1-phenylpiperidin-4-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-(1-pyrimidin-2-ylpiperidin-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[1-(oxan-4-yl)piperidin-4-yl]-1H-indol-2-one |
| SMILES | CC(=O)N1CCC(N2CCC(c3ccc4c(c3)/C(=C/c3[nH]c(C)c(C(=O)N5CCN(C)CC5)c3C)C(=O)N4)CC2)CC1.CCN(CC)CCCC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C4CCN(C5CCN(C(C)=O)CC5)CC4)cc32)c1C.CCN(CC)CCCC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C4CCN(c5ccccc5)CC4)cc32)c1C.CCN(CC)CCCC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C4CCN(c5ncccn5)CC4)cc32)c1C.Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C4CCN(C5CCOCC5)CC4)cc32)c(C)c1C(=O)N1CCN(C)CC1 |
| InChI | InChI=1S/C35H49N5O3.C34H42N4O2.C33H44N6O3.C32H40N6O2.C31H41N5O3/c1-6-38(7-2)16-8-9-33(42)34-23(3)32(36-24(34)4)22-30-29-21-27(10-11-31(29)37-35(30)43)26-12-17-40(18-13-26)28-14-19-39(20-15-28)25(5)41;1-5-37(6-2)18-10-13-32(39)33-23(3)31(35-24(33)4)22-29-28-21-26(14-15-30(28)36-34(29)40)25-16-19-38(20-17-25)27-11-8-7-9-12-27;1-21-30(34-22(2)31(21)33(42)39-17-15-36(4)16-18-39)20-28-27-19-25(5-6-29(27)35-32(28)41)24-7-11-38(12-8-24)26-9-13-37(14-10-26)23(3)40;1-5-37(6-2)16-7-9-29(39)30-21(3)28(35-22(30)4)20-26-25-19-24(10-11-27(25)36-31(26)40)23-12-17-38(18-13-23)32-33-14-8-15-34-32;1-20-28(32-21(2)29(20)31(38)36-14-12-34(3)13-15-36)19-26-25-18-23(4-5-27(25)33-30(26)37)22-6-10-35(11-7-22)24-8-16-39-17-9-24/h10-11,21-22,26,28,36H,6-9,12-20H2,1-5H3,(H,37,43);7-9,11-12,14-15,21-22,25,35H,5-6,10,13,16-20H2,1-4H3,(H,36,40);5-6,19-20,24,26,34H,7-18H2,1-4H3,(H,35,41);8,10-11,14-15,19-20,23,35H,5-7,9,12-13,16-18H2,1-4H3,(H,36,40);4-5,18-19,22,24,32H,6-17H2,1-3H3,(H,33,37)/b30-22-;29-22-;28-20-;26-20-;26-19- |
| InChIKey | AFUBWMWYWZNNJB-JXBMTUSZSA-N |
| XLogP | 25.61 |
| TPSA | 424.31 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 38 |
| Heavy Atoms | 204 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2771.71 |
| LogP ≤ 5 | 25.61 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 25 |
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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