C120H100N20O6 — CID 158853893
3-[3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-2-methylphenol;2-[5-(3-hydroxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;6-(3-hydroxypropyl)-2-methyl-3-[3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]phenol;4-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]isoquinoline;7-[3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]isoquinoline (PubChem CID 158853893) has the molecular formula C120H100N20O6 and a molecular weight of 1918.25 g/mol. Its IUPAC name is 3-[3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-2-methylphenol;2-[5-(3-hydroxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;6-(3-hydroxypropyl)-2-methyl-3-[3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]phenol;4-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]isoquinoline;7-[3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]isoquinoline.
| Compound Name | 3-[3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-2-methylphenol;2-[5-(3-hydroxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;6-(3-hydroxypropyl)-2-methyl-3-[3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]phenol;4-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]isoquinoline;7-[3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]isoquinoline |
|---|---|
| PubChem CID | 158853893 |
| Molecular Formula | C120H100N20O6 |
| Molecular Weight | 1918.25 g/mol |
| Exact Mass | 1916.81 |
| IUPAC Name | 3-[3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-2-methylphenol;2-[5-(3-hydroxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;6-(3-hydroxypropyl)-2-methyl-3-[3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]phenol;4-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]isoquinoline;7-[3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]isoquinoline |
| SMILES | C(=C/c1n[nH]c2ccc(-c3ccc4ccncc4c3)cc12)\c1ccccc1.CN1CCN(c2ccc3nc(-c4n[nH]c5ccc(-c6cncc7ccccc67)cc45)[nH]c3c2)CC1.Cc1c(-c2ccc3[nH]nc(/C=C/c4ccccc4)c3c2)ccc(CCCO)c1O.Cc1c(O)cccc1-c1ccc2[nH]nc(-c3nc4c(CO)cccc4[nH]3)c2c1.Cc1c(O)cccc1-c1ccc2[nH]nc(-c3nc4c(O)cccc4[nH]3)c2c1 |
| InChI | InChI=1S/C28H25N7.C25H24N2O2.C24H17N3.C22H18N4O2.C21H16N4O2/c1-34-10-12-35(13-11-34)20-7-9-25-26(15-20)31-28(30-25)27-22-14-18(6-8-24(22)32-33-27)23-17-29-16-19-4-2-3-5-21(19)23;1-17-21(12-10-19(25(17)29)8-5-15-28)20-11-14-24-22(16-20)23(26-27-24)13-9-18-6-3-2-4-7-18;1-2-4-17(5-3-1)6-10-23-22-15-20(9-11-24(22)27-26-23)19-8-7-18-12-13-25-16-21(18)14-19;1-12-15(5-3-7-19(12)28)13-8-9-17-16(10-13)21(26-25-17)22-23-18-6-2-4-14(11-27)20(18)24-22;1-11-13(4-2-6-17(11)26)12-8-9-15-14(10-12)19(25-24-15)21-22-16-5-3-7-18(27)20(16)23-21/h2-9,14-17H,10-13H2,1H3,(H,30,31)(H,32,33);2-4,6-7,9-14,16,28-29H,5,8,15H2,1H3,(H,26,27);1-16H,(H,26,27);2-10,27-28H,11H2,1H3,(H,23,24)(H,25,26);2-10,26-27H,1H3,(H,22,23)(H,24,25)/b;13-9+;10-6+;; |
| InChIKey | IZUJIFJGZFVHGH-BJDINSDOSA-N |
| XLogP | 25.13 |
| TPSA | 383.08 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 146 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1918.25 |
| LogP ≤ 5 | 25.13 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 18 |