C84H72I2N22O9 — CID 158140734
N-(1-amino-1-oxopropan-2-yl)-4-methoxy-3-[(E)-2-(6-methoxy-3-pyridinyl)ethenyl]-2H-indazole-5-carboxamide;3-ethenyl-5-isocyano-4-methoxy-1-methylindazole;3-iodo-4-methoxy-2H-indazole-5-carbonitrile;3-iodo-4-methoxy-1-methylindazole-5-carbonitrile;4-methoxy-1-methyl-3-[(E)-2-pyridin-3-ylethenyl]indazole-5-carbonitrile;4-methoxy-3-[(E)-2-pyridin-3-ylethenyl]-1H-indazole-5-carbonitrile (PubChem CID 158140734) has the molecular formula C84H72I2N22O9 and a molecular weight of 1787.45 g/mol. Its IUPAC name is N-(1-amino-1-oxopropan-2-yl)-4-methoxy-3-[(E)-2-(6-methoxy-3-pyridinyl)ethenyl]-2H-indazole-5-carboxamide;3-ethenyl-5-isocyano-4-methoxy-1-methylindazole;3-iodo-4-methoxy-2H-indazole-5-carbonitrile;3-iodo-4-methoxy-1-methylindazole-5-carbonitrile;4-methoxy-1-methyl-3-[(E)-2-pyridin-3-ylethenyl]indazole-5-carbonitrile;4-methoxy-3-[(E)-2-pyridin-3-ylethenyl]-1H-indazole-5-carbonitrile.
| Compound Name | N-(1-amino-1-oxopropan-2-yl)-4-methoxy-3-[(E)-2-(6-methoxy-3-pyridinyl)ethenyl]-2H-indazole-5-carboxamide;3-ethenyl-5-isocyano-4-methoxy-1-methylindazole;3-iodo-4-methoxy-2H-indazole-5-carbonitrile;3-iodo-4-methoxy-1-methylindazole-5-carbonitrile;4-methoxy-1-methyl-3-[(E)-2-pyridin-3-ylethenyl]indazole-5-carbonitrile;4-methoxy-3-[(E)-2-pyridin-3-ylethenyl]-1H-indazole-5-carbonitrile |
|---|---|
| PubChem CID | 158140734 |
| Molecular Formula | C84H72I2N22O9 |
| Molecular Weight | 1787.45 g/mol |
| Exact Mass | 1786.39 |
| IUPAC Name | N-(1-amino-1-oxopropan-2-yl)-4-methoxy-3-[(E)-2-(6-methoxy-3-pyridinyl)ethenyl]-2H-indazole-5-carboxamide;3-ethenyl-5-isocyano-4-methoxy-1-methylindazole;3-iodo-4-methoxy-2H-indazole-5-carbonitrile;3-iodo-4-methoxy-1-methylindazole-5-carbonitrile;4-methoxy-1-methyl-3-[(E)-2-pyridin-3-ylethenyl]indazole-5-carbonitrile;4-methoxy-3-[(E)-2-pyridin-3-ylethenyl]-1H-indazole-5-carbonitrile |
| SMILES | COc1c(C#N)ccc2[nH]nc(/C=C/c3cccnc3)c12.COc1c(C#N)ccc2c1c(/C=C/c1cccnc1)nn2C.COc1c(C#N)ccc2c1c(I)nn2C.COc1c(C#N)ccc2n[nH]c(I)c12.COc1ccc(/C=C/c2[nH]nc3ccc(C(=O)NC(C)C(N)=O)c(OC)c23)cn1.[C-]#[N+]c1ccc2c(c(C=C)nn2C)c1OC |
| InChI | InChI=1S/C20H21N5O4.C17H14N4O.C16H12N4O.C12H11N3O.C10H8IN3O.C9H6IN3O/c1-11(19(21)26)23-20(27)13-6-8-15-17(18(13)29-3)14(24-25-15)7-4-12-5-9-16(28-2)22-10-12;1-21-15-8-6-13(10-18)17(22-2)16(15)14(20-21)7-5-12-4-3-9-19-11-12;1-21-16-12(9-17)5-7-14-15(16)13(19-20-14)6-4-11-3-2-8-18-10-11;1-5-8-11-10(15(3)14-8)7-6-9(13-2)12(11)16-4;1-14-7-4-3-6(5-12)9(15-2)8(7)10(11)13-14;1-14-8-5(4-11)2-3-6-7(8)9(10)13-12-6/h4-11H,1-3H3,(H2,21,26)(H,23,27)(H,24,25);3-9,11H,1-2H3;2-8,10H,1H3,(H,19,20);5-7H,1H2,3-4H3;3-4H,1-2H3;2-3H,1H3,(H,12,13)/b7-4+;7-5+;6-4+;;; |
| InChIKey | FTXDWFJJTAEKAZ-NPGJGGIDSA-N |
| XLogP | 14.66 |
| TPSA | 414.49 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 117 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1787.45 |
| LogP ≤ 5 | 14.66 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 25 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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