C117H93N27O15S2 — CID 158522611
N-[3-[2-hydroxy-3-[(5-methyl-1H-pyrazol-3-yl)iminomethyl]-1H-indole-5-carbonyl]phenyl]acetamide;N-[3-[2-hydroxy-3-[(5-methyl-1H-pyrazol-3-yl)iminomethyl]-1H-indole-5-carbonyl]phenyl]-1-methylpyrazole-4-carboxamide;N-[3-[2-hydroxy-3-[(5-methyl-1H-pyrazol-3-yl)iminomethyl]-1H-indole-5-carbonyl]phenyl]thiophene-2-carboxamide;N-[3-[2-hydroxy-3-(1H-pyrazol-5-yliminomethyl)-1H-indole-5-carbonyl]phenyl]acetamide;N-[3-[2-hydroxy-3-(1H-pyrazol-5-yliminomethyl)-1H-indole-5-carbonyl]phenyl]thiophene-2-carboxamide (PubChem CID 158522611) has the molecular formula C117H93N27O15S2 and a molecular weight of 2181.34 g/mol. Its IUPAC name is N-[3-[2-hydroxy-3-[(5-methyl-1H-pyrazol-3-yl)iminomethyl]-1H-indole-5-carbonyl]phenyl]acetamide;N-[3-[2-hydroxy-3-[(5-methyl-1H-pyrazol-3-yl)iminomethyl]-1H-indole-5-carbonyl]phenyl]-1-methylpyrazole-4-carboxamide;N-[3-[2-hydroxy-3-[(5-methyl-1H-pyrazol-3-yl)iminomethyl]-1H-indole-5-carbonyl]phenyl]thiophene-2-carboxamide;N-[3-[2-hydroxy-3-(1H-pyrazol-5-yliminomethyl)-1H-indole-5-carbonyl]phenyl]acetamide;N-[3-[2-hydroxy-3-(1H-pyrazol-5-yliminomethyl)-1H-indole-5-carbonyl]phenyl]thiophene-2-carboxamide.
| Compound Name | N-[3-[2-hydroxy-3-[(5-methyl-1H-pyrazol-3-yl)iminomethyl]-1H-indole-5-carbonyl]phenyl]acetamide;N-[3-[2-hydroxy-3-[(5-methyl-1H-pyrazol-3-yl)iminomethyl]-1H-indole-5-carbonyl]phenyl]-1-methylpyrazole-4-carboxamide;N-[3-[2-hydroxy-3-[(5-methyl-1H-pyrazol-3-yl)iminomethyl]-1H-indole-5-carbonyl]phenyl]thiophene-2-carboxamide;N-[3-[2-hydroxy-3-(1H-pyrazol-5-yliminomethyl)-1H-indole-5-carbonyl]phenyl]acetamide;N-[3-[2-hydroxy-3-(1H-pyrazol-5-yliminomethyl)-1H-indole-5-carbonyl]phenyl]thiophene-2-carboxamide |
|---|---|
| PubChem CID | 158522611 |
| Molecular Formula | C117H93N27O15S2 |
| Molecular Weight | 2181.34 g/mol |
| Exact Mass | 2179.68 |
| IUPAC Name | N-[3-[2-hydroxy-3-[(5-methyl-1H-pyrazol-3-yl)iminomethyl]-1H-indole-5-carbonyl]phenyl]acetamide;N-[3-[2-hydroxy-3-[(5-methyl-1H-pyrazol-3-yl)iminomethyl]-1H-indole-5-carbonyl]phenyl]-1-methylpyrazole-4-carboxamide;N-[3-[2-hydroxy-3-[(5-methyl-1H-pyrazol-3-yl)iminomethyl]-1H-indole-5-carbonyl]phenyl]thiophene-2-carboxamide;N-[3-[2-hydroxy-3-(1H-pyrazol-5-yliminomethyl)-1H-indole-5-carbonyl]phenyl]acetamide;N-[3-[2-hydroxy-3-(1H-pyrazol-5-yliminomethyl)-1H-indole-5-carbonyl]phenyl]thiophene-2-carboxamide |
| SMILES | CC(=O)Nc1cccc(C(=O)c2ccc3[nH]c(O)c(/C=N/c4cc(C)[nH]n4)c3c2)c1.CC(=O)Nc1cccc(C(=O)c2ccc3[nH]c(O)c(C=Nc4ccn[nH]4)c3c2)c1.Cc1cc(/N=C/c2c(O)[nH]c3ccc(C(=O)c4cccc(NC(=O)c5cccs5)c4)cc23)n[nH]1.Cc1cc(/N=C/c2c(O)[nH]c3ccc(C(=O)c4cccc(NC(=O)c5cnn(C)c5)c4)cc23)n[nH]1.O=C(c1cccc(NC(=O)c2cccs2)c1)c1ccc2[nH]c(O)c(C=Nc3ccn[nH]3)c2c1 |
| InChI | InChI=1S/C25H21N7O3.C25H19N5O3S.C24H17N5O3S.C22H19N5O3.C21H17N5O3/c1-14-8-22(31-30-14)26-12-20-19-10-16(6-7-21(19)29-25(20)35)23(33)15-4-3-5-18(9-15)28-24(34)17-11-27-32(2)13-17;1-14-10-22(30-29-14)26-13-19-18-12-16(7-8-20(18)28-24(19)32)23(31)15-4-2-5-17(11-15)27-25(33)21-6-3-9-34-21;30-22(14-3-1-4-16(11-14)27-24(32)20-5-2-10-33-20)15-6-7-19-17(12-15)18(23(31)28-19)13-25-21-8-9-26-29-21;1-12-8-20(27-26-12)23-11-18-17-10-15(6-7-19(17)25-22(18)30)21(29)14-4-3-5-16(9-14)24-13(2)28;1-12(27)24-15-4-2-3-13(9-15)20(28)14-5-6-18-16(10-14)17(21(29)25-18)11-22-19-7-8-23-26-19/h3-13,29,35H,1-2H3,(H,28,34)(H,30,31);2-13,28,32H,1H3,(H,27,33)(H,29,30);1-13,28,31H,(H,26,29)(H,27,32);3-11,25,30H,1-2H3,(H,24,28)(H,26,27);2-11,25,29H,1H3,(H,23,26)(H,24,27)/b26-12+;26-13+;;23-11+; |
| InChIKey | CANAHCNTBBGAHY-MIITVZGMSA-N |
| XLogP | 21.35 |
| TPSA | 633.97 Ų |
| H-Bond Donors | 20 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 161 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2181.34 |
| LogP ≤ 5 | 21.35 |
| H-Bond Donors ≤ 5 | 20 |
| H-Bond Acceptors ≤ 10 | 29 |
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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