C158H148Cl4N14O18 — CID 162083076
(3E)-3-[[5-[4-chloro-3-[4-(dimethylamino)butanoyl]phenyl]furan-2-yl]methylidene]-1H-indol-2-one;(3E)-3-[[5-[4-chloro-3-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]furan-2-yl]methylidene]-1H-indol-2-one;(3E)-3-[[5-[4-chloro-3-(4-pyrrolidin-2-ylbutanoyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one;(3E)-3-[[5-[4-chloro-3-(3-pyrrolidin-2-ylpropanoyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide;N-methyl-N-(1-methylpyrrolidin-2-yl)-4-[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide (PubChem CID 162083076) has the molecular formula C158H148Cl4N14O18 and a molecular weight of 2672.81 g/mol. Its IUPAC name is (3E)-3-[[5-[4-chloro-3-[4-(dimethylamino)butanoyl]phenyl]furan-2-yl]methylidene]-1H-indol-2-one;(3E)-3-[[5-[4-chloro-3-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]furan-2-yl]methylidene]-1H-indol-2-one;(3E)-3-[[5-[4-chloro-3-(4-pyrrolidin-2-ylbutanoyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one;(3E)-3-[[5-[4-chloro-3-(3-pyrrolidin-2-ylpropanoyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide;N-methyl-N-(1-methylpyrrolidin-2-yl)-4-[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide.
| Compound Name | (3E)-3-[[5-[4-chloro-3-[4-(dimethylamino)butanoyl]phenyl]furan-2-yl]methylidene]-1H-indol-2-one;(3E)-3-[[5-[4-chloro-3-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]furan-2-yl]methylidene]-1H-indol-2-one;(3E)-3-[[5-[4-chloro-3-(4-pyrrolidin-2-ylbutanoyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one;(3E)-3-[[5-[4-chloro-3-(3-pyrrolidin-2-ylpropanoyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide;N-methyl-N-(1-methylpyrrolidin-2-yl)-4-[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide |
|---|---|
| PubChem CID | 162083076 |
| Molecular Formula | C158H148Cl4N14O18 |
| Molecular Weight | 2672.81 g/mol |
| Exact Mass | 2668.99 |
| IUPAC Name | (3E)-3-[[5-[4-chloro-3-[4-(dimethylamino)butanoyl]phenyl]furan-2-yl]methylidene]-1H-indol-2-one;(3E)-3-[[5-[4-chloro-3-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]furan-2-yl]methylidene]-1H-indol-2-one;(3E)-3-[[5-[4-chloro-3-(4-pyrrolidin-2-ylbutanoyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one;(3E)-3-[[5-[4-chloro-3-(3-pyrrolidin-2-ylpropanoyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide;N-methyl-N-(1-methylpyrrolidin-2-yl)-4-[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide |
| SMILES | CCN1CCCC1CNC(=O)c1ccc(-c2ccc(/C=C3/C(=O)Nc4ccccc43)o2)cc1.CN(C)CCCC(=O)c1cc(-c2ccc(/C=C3/C(=O)Nc4ccccc43)o2)ccc1Cl.CN1CCC(CC(=O)c2cc(-c3ccc(/C=C4/C(=O)Nc5ccccc54)o3)ccc2Cl)CC1.CN1CCCC1N(C)C(=O)c1ccc(-c2ccc(/C=C3/C(=O)Nc4ccccc43)o2)cc1.O=C1Nc2ccccc2/C1=C\c1ccc(-c2ccc(Cl)c(C(=O)CCC3CCCN3)c2)o1.O=C1Nc2ccccc2/C1=C\c1ccc(-c2ccc(Cl)c(C(=O)CCCC3CCCN3)c2)o1 |
| InChI | InChI=1S/2C27H25ClN2O3.C27H27N3O3.C26H23ClN2O3.C26H25N3O3.C25H23ClN2O3/c1-30-12-10-17(11-13-30)14-25(31)22-15-18(6-8-23(22)28)26-9-7-19(33-26)16-21-20-4-2-3-5-24(20)29-27(21)32;28-23-12-10-17(15-22(23)25(31)9-3-5-18-6-4-14-29-18)26-13-11-19(33-26)16-21-20-7-1-2-8-24(20)30-27(21)32;1-2-30-15-5-6-20(30)17-28-26(31)19-11-9-18(10-12-19)25-14-13-21(33-25)16-23-22-7-3-4-8-24(22)29-27(23)32;27-22-10-7-16(14-21(22)24(30)11-8-17-4-3-13-28-17)25-12-9-18(32-25)15-20-19-5-1-2-6-23(19)29-26(20)31;1-28-15-5-8-24(28)29(2)26(31)18-11-9-17(10-12-18)23-14-13-19(32-23)16-21-20-6-3-4-7-22(20)27-25(21)30;1-28(2)13-5-8-23(29)20-14-16(9-11-21(20)26)24-12-10-17(31-24)15-19-18-6-3-4-7-22(18)27-25(19)30/h2-9,15-17H,10-14H2,1H3,(H,29,32);1-2,7-8,10-13,15-16,18,29H,3-6,9,14H2,(H,30,32);3-4,7-14,16,20H,2,5-6,15,17H2,1H3,(H,28,31)(H,29,32);1-2,5-7,9-10,12,14-15,17,28H,3-4,8,11,13H2,(H,29,31);3-4,6-7,9-14,16,24H,5,8,15H2,1-2H3,(H,27,30);3-4,6-7,9-12,14-15H,5,8,13H2,1-2H3,(H,27,30)/b2*21-16+;23-16+;20-15+;21-16+;19-15+ |
| InChIKey | ZCPAXHDZGDIVFV-VPAHKUCDSA-N |
| XLogP | 32.85 |
| TPSA | 408.15 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 35 |
| Heavy Atoms | 194 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2672.81 |
| LogP ≤ 5 | 32.85 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 24 |
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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