C133H131N17O19 — CID 158410352
3-[(E)-2-[3-(acetamidomethyl)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-[3-(aminomethyl)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-[3-(hydroxymethyl)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-[4-(hydroxymethyl)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-3-[(E)-2-[3-(methoxymethyl)phenyl]ethenyl]-2H-indazole-5-carboxamide (PubChem CID 158410352) has the molecular formula C133H131N17O19 and a molecular weight of 2271.61 g/mol. Its IUPAC name is 3-[(E)-2-[3-(acetamidomethyl)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-[3-(aminomethyl)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-[3-(hydroxymethyl)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-[4-(hydroxymethyl)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-3-[(E)-2-[3-(methoxymethyl)phenyl]ethenyl]-2H-indazole-5-carboxamide.
| Compound Name | 3-[(E)-2-[3-(acetamidomethyl)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-[3-(aminomethyl)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-[3-(hydroxymethyl)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-[4-(hydroxymethyl)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-3-[(E)-2-[3-(methoxymethyl)phenyl]ethenyl]-2H-indazole-5-carboxamide |
|---|---|
| PubChem CID | 158410352 |
| Molecular Formula | C133H131N17O19 |
| Molecular Weight | 2271.61 g/mol |
| Exact Mass | 2269.98 |
| IUPAC Name | 3-[(E)-2-[3-(acetamidomethyl)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-[3-(aminomethyl)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-[3-(hydroxymethyl)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-[4-(hydroxymethyl)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-3-[(E)-2-[3-(methoxymethyl)phenyl]ethenyl]-2H-indazole-5-carboxamide |
| SMILES | COCc1cccc(/C=C/c2[nH]nc3ccc(C(=O)N[C@H](CO)c4ccccc4)c(OC)c23)c1.COc1c(C(=O)N[C@H](CO)c2ccccc2)ccc2n[nH]c(/C=C/c3ccc(CO)cc3)c12.COc1c(C(=O)N[C@H](CO)c2ccccc2)ccc2n[nH]c(/C=C/c3cccc(CN)c3)c12.COc1c(C(=O)N[C@H](CO)c2ccccc2)ccc2n[nH]c(/C=C/c3cccc(CNC(C)=O)c3)c12.COc1c(C(=O)N[C@H](CO)c2ccccc2)ccc2n[nH]c(/C=C/c3cccc(CO)c3)c12 |
| InChI | InChI=1S/C28H28N4O4.C27H27N3O4.C26H26N4O3.2C26H25N3O4/c1-18(34)29-16-20-8-6-7-19(15-20)11-13-23-26-24(32-31-23)14-12-22(27(26)36-2)28(35)30-25(17-33)21-9-4-3-5-10-21;1-33-17-19-8-6-7-18(15-19)11-13-22-25-23(30-29-22)14-12-21(26(25)34-2)27(32)28-24(16-31)20-9-4-3-5-10-20;1-33-25-20(26(32)28-23(16-31)19-8-3-2-4-9-19)11-13-22-24(25)21(29-30-22)12-10-17-6-5-7-18(14-17)15-27;1-33-25-20(26(32)27-23(16-31)19-8-3-2-4-9-19)11-13-22-24(25)21(28-29-22)12-10-17-6-5-7-18(14-17)15-30;1-33-25-20(26(32)27-23(16-31)19-5-3-2-4-6-19)12-14-22-24(25)21(28-29-22)13-11-17-7-9-18(15-30)10-8-17/h3-15,25,33H,16-17H2,1-2H3,(H,29,34)(H,30,35)(H,31,32);3-15,24,31H,16-17H2,1-2H3,(H,28,32)(H,29,30);2-14,23,31H,15-16,27H2,1H3,(H,28,32)(H,29,30);2*2-14,23,30-31H,15-16H2,1H3,(H,27,32)(H,28,29)/b2*13-11+;2*12-10+;13-11+/t25-;24-;3*23-/m11111/s1 |
| InChIKey | GZFQIPPFMLZRJB-FXQUUBDNSA-N |
| XLogP | 19.25 |
| TPSA | 541.01 Ų |
| H-Bond Donors | 19 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 42 |
| Heavy Atoms | 169 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2271.61 |
| LogP ≤ 5 | 19.25 |
| H-Bond Donors ≤ 5 | 19 |
| H-Bond Acceptors ≤ 10 | 25 |