C165H168N32O16 — CID 158537687
1-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea;1-[4-[3-cyano-1-cyclobutyl-6-(1-methylimidazol-2-yl)oxyindol-2-yl]phenyl]-3-cyclobutylurea;1-[4-[3-cyano-1-cyclobutyl-6-[(2-methyl-1,2,4-triazol-3-yl)oxy]indol-2-yl]phenyl]-3-cyclobutylurea;1-[4-[3-cyano-1-cyclobutyl-6-(1,3,5-triazin-2-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea;1-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea;1-[4-[3-cyano-1-cyclopropyl-6-(oxolan-3-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea (PubChem CID 158537687) has the molecular formula C165H168N32O16 and a molecular weight of 2855.37 g/mol. Its IUPAC name is 1-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea;1-[4-[3-cyano-1-cyclobutyl-6-(1-methylimidazol-2-yl)oxyindol-2-yl]phenyl]-3-cyclobutylurea;1-[4-[3-cyano-1-cyclobutyl-6-[(2-methyl-1,2,4-triazol-3-yl)oxy]indol-2-yl]phenyl]-3-cyclobutylurea;1-[4-[3-cyano-1-cyclobutyl-6-(1,3,5-triazin-2-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea;1-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea;1-[4-[3-cyano-1-cyclopropyl-6-(oxolan-3-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea.
| Compound Name | 1-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea;1-[4-[3-cyano-1-cyclobutyl-6-(1-methylimidazol-2-yl)oxyindol-2-yl]phenyl]-3-cyclobutylurea;1-[4-[3-cyano-1-cyclobutyl-6-[(2-methyl-1,2,4-triazol-3-yl)oxy]indol-2-yl]phenyl]-3-cyclobutylurea;1-[4-[3-cyano-1-cyclobutyl-6-(1,3,5-triazin-2-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea;1-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea;1-[4-[3-cyano-1-cyclopropyl-6-(oxolan-3-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea |
|---|---|
| PubChem CID | 158537687 |
| Molecular Formula | C165H168N32O16 |
| Molecular Weight | 2855.37 g/mol |
| Exact Mass | 2853.33 |
| IUPAC Name | 1-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea;1-[4-[3-cyano-1-cyclobutyl-6-(1-methylimidazol-2-yl)oxyindol-2-yl]phenyl]-3-cyclobutylurea;1-[4-[3-cyano-1-cyclobutyl-6-[(2-methyl-1,2,4-triazol-3-yl)oxy]indol-2-yl]phenyl]-3-cyclobutylurea;1-[4-[3-cyano-1-cyclobutyl-6-(1,3,5-triazin-2-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea;1-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea;1-[4-[3-cyano-1-cyclopropyl-6-(oxolan-3-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea |
| SMILES | Cn1ccnc1Oc1ccc2c(C#N)c(-c3ccc(NC(=O)NC4CCC4)cc3)n(C3CCC3)c2c1.Cn1ncnc1Oc1ccc2c(C#N)c(-c3ccc(NC(=O)NC4CCC4)cc3)n(C3CCC3)c2c1.N#Cc1c(-c2ccc(NC(=O)NC3CCC3)cc2)n(C2CC2)c2cc(OC3CCOC3)ccc12.N#Cc1c(-c2ccc(NC(=O)NC3CCC3)cc2)n(C2CC2)c2cc(OC3CCOCC3)ccc12.N#Cc1c(-c2ccc(NC(=O)NC3CCC3)cc2)n(C2CCC2)c2cc(OC3COCOC3)ccc12.N#Cc1c(-c2ccc(NC(=O)NC3CCC3)cc2)n(C2CCC2)c2cc(Oc3ncncn3)ccc12 |
| InChI | InChI=1S/C28H28N6O2.C28H30N4O4.C28H30N4O3.C27H27N7O2.C27H25N7O2.C27H28N4O3/c1-33-15-14-30-28(33)36-22-12-13-23-24(17-29)26(34(25(23)16-22)21-6-3-7-21)18-8-10-20(11-9-18)32-27(35)31-19-4-2-5-19;29-14-25-24-12-11-22(36-23-15-34-17-35-16-23)13-26(24)32(21-5-2-6-21)27(25)18-7-9-20(10-8-18)31-28(33)30-19-3-1-4-19;29-17-25-24-11-10-23(35-22-12-14-34-15-13-22)16-26(24)32(21-8-9-21)27(25)18-4-6-20(7-5-18)31-28(33)30-19-2-1-3-19;1-33-27(29-16-30-33)36-21-12-13-22-23(15-28)25(34(24(22)14-21)20-6-3-7-20)17-8-10-19(11-9-17)32-26(35)31-18-4-2-5-18;28-14-23-22-12-11-21(36-27-30-15-29-16-31-27)13-24(22)34(20-5-2-6-20)25(23)17-7-9-19(10-8-17)33-26(35)32-18-3-1-4-18;28-15-24-23-11-10-21(34-22-12-13-33-16-22)14-25(23)31(20-8-9-20)26(24)17-4-6-19(7-5-17)30-27(32)29-18-2-1-3-18/h8-16,19,21H,2-7H2,1H3,(H2,31,32,35);7-13,19,21,23H,1-6,15-17H2,(H2,30,31,33);4-7,10-11,16,19,21-22H,1-3,8-9,12-15H2,(H2,30,31,33);8-14,16,18,20H,2-7H2,1H3,(H2,31,32,35);7-13,15-16,18,20H,1-6H2,(H2,32,33,35);4-7,10-11,14,18,20,22H,1-3,8-9,12-13,16H2,(H2,29,30,32) |
| InChIKey | HODIPDHKBLAYIJ-UHFFFAOYSA-N |
| XLogP | 33.59 |
| TPSA | 598.60 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 213 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2855.37 |
| LogP ≤ 5 | 33.59 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 36 |