C158H150N28O10 — CID 157465987
1-(3-amino-1H-indazol-5-yl)-2-(4-benzylphenyl)ethanone;(E)-1-(3-amino-1H-indazol-5-yl)-5-(2-methoxyphenyl)pent-1-en-3-one;(E)-5-(3-amino-1H-indazol-5-yl)-1-(3-methyl-1H-isoindol-5-yl)pent-1-en-3-one;(E)-3-(3-amino-1H-indazol-5-yl)-N-[(1R)-1-(3-methylphenyl)ethyl]prop-2-enamide;(E)-3-(3-amino-1H-indazol-5-yl)-N-[(2-methylphenyl)methyl]prop-2-enamide;(E)-3-(3-amino-1H-indazol-5-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]prop-2-enamide;(E)-1-(3-amino-1H-indazol-5-yl)-5-pyridin-4-ylpent-1-en-3-one;(E)-5-(4-hydroxyphenyl)-1-(3-methyl-1H-isoindol-5-yl)pent-1-en-3-one (PubChem CID 157465987) has the molecular formula C158H150N28O10 and a molecular weight of 2601.12 g/mol. Its IUPAC name is 1-(3-amino-1H-indazol-5-yl)-2-(4-benzylphenyl)ethanone;(E)-1-(3-amino-1H-indazol-5-yl)-5-(2-methoxyphenyl)pent-1-en-3-one;(E)-5-(3-amino-1H-indazol-5-yl)-1-(3-methyl-1H-isoindol-5-yl)pent-1-en-3-one;(E)-3-(3-amino-1H-indazol-5-yl)-N-[(1R)-1-(3-methylphenyl)ethyl]prop-2-enamide;(E)-3-(3-amino-1H-indazol-5-yl)-N-[(2-methylphenyl)methyl]prop-2-enamide;(E)-3-(3-amino-1H-indazol-5-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]prop-2-enamide;(E)-1-(3-amino-1H-indazol-5-yl)-5-pyridin-4-ylpent-1-en-3-one;(E)-5-(4-hydroxyphenyl)-1-(3-methyl-1H-isoindol-5-yl)pent-1-en-3-one.
| Compound Name | 1-(3-amino-1H-indazol-5-yl)-2-(4-benzylphenyl)ethanone;(E)-1-(3-amino-1H-indazol-5-yl)-5-(2-methoxyphenyl)pent-1-en-3-one;(E)-5-(3-amino-1H-indazol-5-yl)-1-(3-methyl-1H-isoindol-5-yl)pent-1-en-3-one;(E)-3-(3-amino-1H-indazol-5-yl)-N-[(1R)-1-(3-methylphenyl)ethyl]prop-2-enamide;(E)-3-(3-amino-1H-indazol-5-yl)-N-[(2-methylphenyl)methyl]prop-2-enamide;(E)-3-(3-amino-1H-indazol-5-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]prop-2-enamide;(E)-1-(3-amino-1H-indazol-5-yl)-5-pyridin-4-ylpent-1-en-3-one;(E)-5-(4-hydroxyphenyl)-1-(3-methyl-1H-isoindol-5-yl)pent-1-en-3-one |
|---|---|
| PubChem CID | 157465987 |
| Molecular Formula | C158H150N28O10 |
| Molecular Weight | 2601.12 g/mol |
| Exact Mass | 2599.21 |
| IUPAC Name | 1-(3-amino-1H-indazol-5-yl)-2-(4-benzylphenyl)ethanone;(E)-1-(3-amino-1H-indazol-5-yl)-5-(2-methoxyphenyl)pent-1-en-3-one;(E)-5-(3-amino-1H-indazol-5-yl)-1-(3-methyl-1H-isoindol-5-yl)pent-1-en-3-one;(E)-3-(3-amino-1H-indazol-5-yl)-N-[(1R)-1-(3-methylphenyl)ethyl]prop-2-enamide;(E)-3-(3-amino-1H-indazol-5-yl)-N-[(2-methylphenyl)methyl]prop-2-enamide;(E)-3-(3-amino-1H-indazol-5-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]prop-2-enamide;(E)-1-(3-amino-1H-indazol-5-yl)-5-pyridin-4-ylpent-1-en-3-one;(E)-5-(4-hydroxyphenyl)-1-(3-methyl-1H-isoindol-5-yl)pent-1-en-3-one |
| SMILES | CC1=NCc2ccc(/C=C/C(=O)CCc3ccc(O)cc3)cc21.CC1=NCc2ccc(/C=C/C(=O)CCc3ccc4[nH]nc(N)c4c3)cc21.COc1ccccc1CCC(=O)/C=C/c1ccc2[nH]nc(N)c2c1.Cc1cccc([C@@H](C)NC(=O)/C=C/c2ccc3[nH]nc(N)c3c2)c1.Cc1ccccc1CNC(=O)/C=C/c1ccc2[nH]nc(N)c2c1.Nc1n[nH]c2ccc(/C=C/C(=O)CCc3ccncc3)cc12.Nc1n[nH]c2ccc(/C=C/C(=O)Nc3ccc(Cc4ccncc4)cc3)cc12.Nc1n[nH]c2ccc(C(=O)Cc3ccc(Cc4ccccc4)cc3)cc12 |
| InChI | InChI=1S/C22H19N5O.C22H19N3O.C21H20N4O.C20H19NO2.C19H20N4O.C19H19N3O2.C18H18N4O.C17H16N4O/c23-22-19-14-16(3-7-20(19)26-27-22)4-8-21(28)25-18-5-1-15(2-6-18)13-17-9-11-24-12-10-17;23-22-19-14-18(10-11-20(19)24-25-22)21(26)13-17-8-6-16(7-9-17)12-15-4-2-1-3-5-15;1-13-18-10-14(2-6-16(18)12-23-13)3-7-17(26)8-4-15-5-9-20-19(11-15)21(22)25-24-20;1-14-20-12-16(2-7-17(20)13-21-14)6-11-19(23)10-5-15-3-8-18(22)9-4-15;1-12-4-3-5-15(10-12)13(2)21-18(24)9-7-14-6-8-17-16(11-14)19(20)23-22-17;1-24-18-5-3-2-4-14(18)8-10-15(23)9-6-13-7-11-17-16(12-13)19(20)22-21-17;1-12-4-2-3-5-14(12)11-20-17(23)9-7-13-6-8-16-15(10-13)18(19)22-21-16;18-17-15-11-13(3-6-16(15)20-21-17)2-5-14(22)4-1-12-7-9-19-10-8-12/h1-12,14H,13H2,(H,25,28)(H3,23,26,27);1-11,14H,12-13H2,(H3,23,24,25);2-3,5-7,9-11H,4,8,12H2,1H3,(H3,22,24,25);2-4,6-9,11-12,22H,5,10,13H2,1H3;3-11,13H,1-2H3,(H,21,24)(H3,20,22,23);2-7,9,11-12H,8,10H2,1H3,(H3,20,21,22);2-10H,11H2,1H3,(H,20,23)(H3,19,21,22);2-3,5-11H,1,4H2,(H3,18,20,21)/b8-4+;;7-3+;11-6+;9-7+;9-6+;9-7+;5-2+/t;;;;13-;;;/m....1.../s1 |
| InChIKey | BUMHCDHKKUAMMK-KPTNVFSASA-N |
| XLogP | 27.81 |
| TPSA | 635.51 Ų |
| H-Bond Donors | 18 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 39 |
| Heavy Atoms | 196 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2601.12 |
| LogP ≤ 5 | 27.81 |
| H-Bond Donors ≤ 5 | 18 |
| H-Bond Acceptors ≤ 10 | 28 |
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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