C210H227N31O26S4 — CID 159343068
N-butan-2-yl-3-cyano-1-cyclobutyl-2-[4-(cyclopropylsulfonylamino)phenyl]indole-6-carboxamide;tert-butyl N-[4-[3-cyano-1-cyclobutyl-6-(1,2,4-triazol-1-ylmethyl)indol-2-yl]phenyl]carbamate;3-cyano-1-cyclobutyl-2-[4-(cyclopropylsulfonylamino)phenyl]-N,N-diethylindole-6-carboxamide;3-cyano-1-cyclobutyl-2-[4-(cyclopropylsulfonylamino)phenyl]-N,N-dimethylindole-6-carboxamide;3-cyano-1-cyclobutyl-2-[4-(cyclopropylsulfonylamino)phenyl]-N-ethyl-N-methylindole-6-carboxamide;cyclopentyl N-[4-[3-cyano-6-ethoxy-1-(oxolan-3-yl)indol-2-yl]phenyl]carbamate;2-methylpropyl N-[4-[3-cyano-6-ethoxy-1-(oxolan-3-yl)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-6-ethoxy-1-(oxolan-3-yl)indol-2-yl]phenyl]carbamate (PubChem CID 159343068) has the molecular formula C210H227N31O26S4 and a molecular weight of 3729.58 g/mol. Its IUPAC name is N-butan-2-yl-3-cyano-1-cyclobutyl-2-[4-(cyclopropylsulfonylamino)phenyl]indole-6-carboxamide;tert-butyl N-[4-[3-cyano-1-cyclobutyl-6-(1,2,4-triazol-1-ylmethyl)indol-2-yl]phenyl]carbamate;3-cyano-1-cyclobutyl-2-[4-(cyclopropylsulfonylamino)phenyl]-N,N-diethylindole-6-carboxamide;3-cyano-1-cyclobutyl-2-[4-(cyclopropylsulfonylamino)phenyl]-N,N-dimethylindole-6-carboxamide;3-cyano-1-cyclobutyl-2-[4-(cyclopropylsulfonylamino)phenyl]-N-ethyl-N-methylindole-6-carboxamide;cyclopentyl N-[4-[3-cyano-6-ethoxy-1-(oxolan-3-yl)indol-2-yl]phenyl]carbamate;2-methylpropyl N-[4-[3-cyano-6-ethoxy-1-(oxolan-3-yl)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-6-ethoxy-1-(oxolan-3-yl)indol-2-yl]phenyl]carbamate.
| Compound Name | N-butan-2-yl-3-cyano-1-cyclobutyl-2-[4-(cyclopropylsulfonylamino)phenyl]indole-6-carboxamide;tert-butyl N-[4-[3-cyano-1-cyclobutyl-6-(1,2,4-triazol-1-ylmethyl)indol-2-yl]phenyl]carbamate;3-cyano-1-cyclobutyl-2-[4-(cyclopropylsulfonylamino)phenyl]-N,N-diethylindole-6-carboxamide;3-cyano-1-cyclobutyl-2-[4-(cyclopropylsulfonylamino)phenyl]-N,N-dimethylindole-6-carboxamide;3-cyano-1-cyclobutyl-2-[4-(cyclopropylsulfonylamino)phenyl]-N-ethyl-N-methylindole-6-carboxamide;cyclopentyl N-[4-[3-cyano-6-ethoxy-1-(oxolan-3-yl)indol-2-yl]phenyl]carbamate;2-methylpropyl N-[4-[3-cyano-6-ethoxy-1-(oxolan-3-yl)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-6-ethoxy-1-(oxolan-3-yl)indol-2-yl]phenyl]carbamate |
|---|---|
| PubChem CID | 159343068 |
| Molecular Formula | C210H227N31O26S4 |
| Molecular Weight | 3729.58 g/mol |
| Exact Mass | 3726.63 |
| IUPAC Name | N-butan-2-yl-3-cyano-1-cyclobutyl-2-[4-(cyclopropylsulfonylamino)phenyl]indole-6-carboxamide;tert-butyl N-[4-[3-cyano-1-cyclobutyl-6-(1,2,4-triazol-1-ylmethyl)indol-2-yl]phenyl]carbamate;3-cyano-1-cyclobutyl-2-[4-(cyclopropylsulfonylamino)phenyl]-N,N-diethylindole-6-carboxamide;3-cyano-1-cyclobutyl-2-[4-(cyclopropylsulfonylamino)phenyl]-N,N-dimethylindole-6-carboxamide;3-cyano-1-cyclobutyl-2-[4-(cyclopropylsulfonylamino)phenyl]-N-ethyl-N-methylindole-6-carboxamide;cyclopentyl N-[4-[3-cyano-6-ethoxy-1-(oxolan-3-yl)indol-2-yl]phenyl]carbamate;2-methylpropyl N-[4-[3-cyano-6-ethoxy-1-(oxolan-3-yl)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-6-ethoxy-1-(oxolan-3-yl)indol-2-yl]phenyl]carbamate |
| SMILES | CC(C)(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(Cn4cncn4)cc3n2C2CCC2)cc1.CCC(C)NC(=O)c1ccc2c(C#N)c(-c3ccc(NS(=O)(=O)C4CC4)cc3)n(C3CCC3)c2c1.CCN(C)C(=O)c1ccc2c(C#N)c(-c3ccc(NS(=O)(=O)C4CC4)cc3)n(C3CCC3)c2c1.CCN(CC)C(=O)c1ccc2c(C#N)c(-c3ccc(NS(=O)(=O)C4CC4)cc3)n(C3CCC3)c2c1.CCOc1ccc2c(C#N)c(-c3ccc(NC(=O)OC(C)C)cc3)n(C3CCOC3)c2c1.CCOc1ccc2c(C#N)c(-c3ccc(NC(=O)OC4CCCC4)cc3)n(C3CCOC3)c2c1.CCOc1ccc2c(C#N)c(-c3ccc(NC(=O)OCC(C)C)cc3)n(C3CCOC3)c2c1.CN(C)C(=O)c1ccc2c(C#N)c(-c3ccc(NS(=O)(=O)C4CC4)cc3)n(C3CCC3)c2c1 |
| InChI | InChI=1S/C27H28N6O2.2C27H30N4O3S.C27H29N3O4.C26H28N4O3S.C26H29N3O4.C25H26N4O3S.C25H27N3O4/c1-27(2,3)35-26(34)31-20-10-8-19(9-11-20)25-23(14-28)22-12-7-18(15-32-17-29-16-30-32)13-24(22)33(25)21-5-4-6-21;1-3-17(2)29-27(32)19-9-14-23-24(16-28)26(31(25(23)15-19)21-5-4-6-21)18-7-10-20(11-8-18)30-35(33,34)22-12-13-22;1-3-30(4-2)27(32)19-10-15-23-24(17-28)26(31(25(23)16-19)21-6-5-7-21)18-8-11-20(12-9-18)29-35(33,34)22-13-14-22;1-2-33-22-11-12-23-24(16-28)26(30(25(23)15-22)20-13-14-32-17-20)18-7-9-19(10-8-18)29-27(31)34-21-5-3-4-6-21;1-3-29(2)26(31)18-9-14-22-23(16-27)25(30(24(22)15-18)20-5-4-6-20)17-7-10-19(11-8-17)28-34(32,33)21-12-13-21;1-4-32-21-9-10-22-23(14-27)25(29(24(22)13-21)20-11-12-31-16-20)18-5-7-19(8-6-18)28-26(30)33-15-17(2)3;1-28(2)25(30)17-8-13-21-22(15-26)24(29(23(21)14-17)19-4-3-5-19)16-6-9-18(10-7-16)27-33(31,32)20-11-12-20;1-4-31-20-9-10-21-22(14-26)24(28(23(21)13-20)19-11-12-30-15-19)17-5-7-18(8-6-17)27-25(29)32-16(2)3/h7-13,16-17,21H,4-6,15H2,1-3H3,(H,31,34);7-11,14-15,17,21-22,30H,3-6,12-13H2,1-2H3,(H,29,32);8-12,15-16,21-22,29H,3-7,13-14H2,1-2H3;7-12,15,20-21H,2-6,13-14,17H2,1H3,(H,29,31);7-11,14-15,20-21,28H,3-6,12-13H2,1-2H3;5-10,13,17,20H,4,11-12,15-16H2,1-3H3,(H,28,30);6-10,13-14,19-20,27H,3-5,11-12H2,1-2H3;5-10,13,16,19H,4,11-12,15H2,1-3H3,(H,27,29) |
| InChIKey | LGJKZCIDSFVFCQ-UHFFFAOYSA-N |
| XLogP | 43.20 |
| TPSA | 743.88 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 45 |
| Rotatable Bonds | 53 |
| Heavy Atoms | 271 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3729.58 |
| LogP ≤ 5 | 43.20 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 45 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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