C168H192N26O18S4 — CID 159697322
1-[4-[3-cyano-1-cyclobutyl-6-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]indol-2-yl]phenyl]-3-cyclobutylurea;N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1-methylimidazol-2-yl)oxyindol-2-yl]phenyl]cyclopropanesulfonamide;1-cyclobutyl-3-[4-[1-cyclobutyl-3-(cyclopropylsulfamoyl)-6-ethoxyindol-2-yl]phenyl]urea;1-cyclobutyl-3-[4-[1-cyclobutyl-3-(cyclopropylsulfamoyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea;1-cyclobutyl-3-[4-(1-cyclobutyl-6-ethoxy-3-methylindol-2-yl)phenyl]urea;1-cyclobutyl-3-[4-[1-cyclobutyl-3-methyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea (PubChem CID 159697322) has the molecular formula C168H192N26O18S4 and a molecular weight of 2991.82 g/mol. Its IUPAC name is 1-[4-[3-cyano-1-cyclobutyl-6-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]indol-2-yl]phenyl]-3-cyclobutylurea;N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1-methylimidazol-2-yl)oxyindol-2-yl]phenyl]cyclopropanesulfonamide;1-cyclobutyl-3-[4-[1-cyclobutyl-3-(cyclopropylsulfamoyl)-6-ethoxyindol-2-yl]phenyl]urea;1-cyclobutyl-3-[4-[1-cyclobutyl-3-(cyclopropylsulfamoyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea;1-cyclobutyl-3-[4-(1-cyclobutyl-6-ethoxy-3-methylindol-2-yl)phenyl]urea;1-cyclobutyl-3-[4-[1-cyclobutyl-3-methyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea.
| Compound Name | 1-[4-[3-cyano-1-cyclobutyl-6-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]indol-2-yl]phenyl]-3-cyclobutylurea;N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1-methylimidazol-2-yl)oxyindol-2-yl]phenyl]cyclopropanesulfonamide;1-cyclobutyl-3-[4-[1-cyclobutyl-3-(cyclopropylsulfamoyl)-6-ethoxyindol-2-yl]phenyl]urea;1-cyclobutyl-3-[4-[1-cyclobutyl-3-(cyclopropylsulfamoyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea;1-cyclobutyl-3-[4-(1-cyclobutyl-6-ethoxy-3-methylindol-2-yl)phenyl]urea;1-cyclobutyl-3-[4-[1-cyclobutyl-3-methyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea |
|---|---|
| PubChem CID | 159697322 |
| Molecular Formula | C168H192N26O18S4 |
| Molecular Weight | 2991.82 g/mol |
| Exact Mass | 2989.38 |
| IUPAC Name | 1-[4-[3-cyano-1-cyclobutyl-6-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]indol-2-yl]phenyl]-3-cyclobutylurea;N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(1-methylimidazol-2-yl)oxyindol-2-yl]phenyl]cyclopropanesulfonamide;1-cyclobutyl-3-[4-[1-cyclobutyl-3-(cyclopropylsulfamoyl)-6-ethoxyindol-2-yl]phenyl]urea;1-cyclobutyl-3-[4-[1-cyclobutyl-3-(cyclopropylsulfamoyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea;1-cyclobutyl-3-[4-(1-cyclobutyl-6-ethoxy-3-methylindol-2-yl)phenyl]urea;1-cyclobutyl-3-[4-[1-cyclobutyl-3-methyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea |
| SMILES | CCOc1ccc2c(C)c(-c3ccc(NC(=O)NC4CCC4)cc3)n(C3CCC3)c2c1.CCOc1ccc2c(S(=O)(=O)NC3CC3)c(-c3ccc(NC(=O)NC4CCC4)cc3)n(C3CCC3)c2c1.Cc1c(-c2ccc(NC(=O)NC3CCC3)cc2)n(C2CCC2)c2cc(OC3CCOCC3)ccc12.Cn1ccnc1Oc1ccc2c(C#N)c(-c3ccc(NS(=O)(=O)C4CC4)cc3)n(CC3CC3)c2c1.N#Cc1c(-c2ccc(NC(=O)NC3CCC3)cc2)n(C2CCC2)c2cc(SCCn3cncn3)ccc12.O=C(Nc1ccc(-c2c(S(=O)(=O)NC3CC3)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1)NC1CCC1 |
| InChI | InChI=1S/C31H38N4O5S.C29H35N3O3.C28H29N7OS.C28H34N4O4S.C26H25N5O3S.C26H31N3O2/c36-31(32-21-3-1-4-21)33-22-9-7-20(8-10-22)29-30(41(37,38)34-23-11-12-23)27-14-13-26(40-25-15-17-39-18-16-25)19-28(27)35(29)24-5-2-6-24;1-19-26-13-12-25(35-24-14-16-34-17-15-24)18-27(26)32(23-6-3-7-23)28(19)20-8-10-22(11-9-20)31-29(33)30-21-4-2-5-21;29-16-25-24-12-11-23(37-14-13-34-18-30-17-31-34)15-26(24)35(22-5-2-6-22)27(25)19-7-9-21(10-8-19)33-28(36)32-20-3-1-4-20;1-2-36-23-15-16-24-25(17-23)32(22-7-4-8-22)26(27(24)37(34,35)31-21-13-14-21)18-9-11-20(12-10-18)30-28(33)29-19-5-3-6-19;1-30-13-12-28-26(30)34-20-8-11-22-23(15-27)25(31(24(22)14-20)16-17-2-3-17)18-4-6-19(7-5-18)29-35(32,33)21-9-10-21;1-3-31-22-14-15-23-17(2)25(29(24(23)16-22)21-8-5-9-21)18-10-12-20(13-11-18)28-26(30)27-19-6-4-7-19/h7-10,13-14,19,21,23-25,34H,1-6,11-12,15-18H2,(H2,32,33,36);8-13,18,21,23-24H,2-7,14-17H2,1H3,(H2,30,31,33);7-12,15,17-18,20,22H,1-6,13-14H2,(H2,32,33,36);9-12,15-17,19,21-22,31H,2-8,13-14H2,1H3,(H2,29,30,33);4-8,11-14,17,21,29H,2-3,9-10,16H2,1H3;10-16,19,21H,3-9H2,1-2H3,(H2,27,28,30) |
| InChIKey | MXEGMYFMFUECMZ-UHFFFAOYSA-N |
| XLogP | 35.22 |
| TPSA | 534.46 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 46 |
| Heavy Atoms | 216 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2991.82 |
| LogP ≤ 5 | 35.22 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 32 |