C219H240N35O22PS — CID 160621398
3-cyano-1-cyclobutyl-N,N-diethyl-2-[4-(propylsulfonylamino)phenyl]indole-6-carboxamide;4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)-N-(2-pyridin-2-ylethyl)benzamide;1-[4-[3-cyano-1-cyclobutyl-5-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea;1-cyclobutyl-2-[4-(diethoxyphosphorylamino)phenyl]-5-[2-(1,2,4-triazol-1-yl)ethoxy]indole-3-carbonitrile;1-cyclobutyl-6-ethoxy-2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]indole-3-carbonitrile;1-cyclobutyl-6-ethoxy-2-[4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]indole-3-carbonitrile;1-cyclopropyl-6-(oxolan-3-yloxy)-2-[4-(propan-2-ylamino)phenyl]indole-3-carbonitrile;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(diethylcarbamoyl)indol-2-yl]phenyl]carbamate (PubChem CID 160621398) has the molecular formula C219H240N35O22PS and a molecular weight of 3777.59 g/mol. Its IUPAC name is 3-cyano-1-cyclobutyl-N,N-diethyl-2-[4-(propylsulfonylamino)phenyl]indole-6-carboxamide;4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)-N-(2-pyridin-2-ylethyl)benzamide;1-[4-[3-cyano-1-cyclobutyl-5-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea;1-cyclobutyl-2-[4-(diethoxyphosphorylamino)phenyl]-5-[2-(1,2,4-triazol-1-yl)ethoxy]indole-3-carbonitrile;1-cyclobutyl-6-ethoxy-2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]indole-3-carbonitrile;1-cyclobutyl-6-ethoxy-2-[4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]indole-3-carbonitrile;1-cyclopropyl-6-(oxolan-3-yloxy)-2-[4-(propan-2-ylamino)phenyl]indole-3-carbonitrile;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(diethylcarbamoyl)indol-2-yl]phenyl]carbamate.
| Compound Name | 3-cyano-1-cyclobutyl-N,N-diethyl-2-[4-(propylsulfonylamino)phenyl]indole-6-carboxamide;4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)-N-(2-pyridin-2-ylethyl)benzamide;1-[4-[3-cyano-1-cyclobutyl-5-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea;1-cyclobutyl-2-[4-(diethoxyphosphorylamino)phenyl]-5-[2-(1,2,4-triazol-1-yl)ethoxy]indole-3-carbonitrile;1-cyclobutyl-6-ethoxy-2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]indole-3-carbonitrile;1-cyclobutyl-6-ethoxy-2-[4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]indole-3-carbonitrile;1-cyclopropyl-6-(oxolan-3-yloxy)-2-[4-(propan-2-ylamino)phenyl]indole-3-carbonitrile;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(diethylcarbamoyl)indol-2-yl]phenyl]carbamate |
|---|---|
| PubChem CID | 160621398 |
| Molecular Formula | C219H240N35O22PS |
| Molecular Weight | 3777.59 g/mol |
| Exact Mass | 3774.82 |
| IUPAC Name | 3-cyano-1-cyclobutyl-N,N-diethyl-2-[4-(propylsulfonylamino)phenyl]indole-6-carboxamide;4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)-N-(2-pyridin-2-ylethyl)benzamide;1-[4-[3-cyano-1-cyclobutyl-5-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea;1-cyclobutyl-2-[4-(diethoxyphosphorylamino)phenyl]-5-[2-(1,2,4-triazol-1-yl)ethoxy]indole-3-carbonitrile;1-cyclobutyl-6-ethoxy-2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]indole-3-carbonitrile;1-cyclobutyl-6-ethoxy-2-[4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]indole-3-carbonitrile;1-cyclopropyl-6-(oxolan-3-yloxy)-2-[4-(propan-2-ylamino)phenyl]indole-3-carbonitrile;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(diethylcarbamoyl)indol-2-yl]phenyl]carbamate |
| SMILES | CC(C)Nc1ccc(-c2c(C#N)c3ccc(OC4CCOC4)cc3n2C2CC2)cc1.CCCS(=O)(=O)Nc1ccc(-c2c(C#N)c3ccc(C(=O)N(CC)CC)cc3n2C2CCC2)cc1.CCN(CC)C(=O)c1ccc2c(C#N)c(-c3ccc(NC(=O)OC(C)C)cc3)n(C3CCC3)c2c1.CCOP(=O)(Nc1ccc(-c2c(C#N)c3cc(OCCn4cncn4)ccc3n2C2CCC2)cc1)OCC.CCOc1ccc2c(C#N)c(-c3ccc(C(=O)N4CCN(CCOC)CC4)cc3)n(C3CCC3)c2c1.CCOc1ccc2c(C#N)c(-c3ccc(C(=O)N4CC[C@@H](O)C4)cc3)n(C3CCC3)c2c1.CCOc1ccc2c(C#N)c(-c3ccc(C(=O)NCCc4ccccn4)cc3)n(C3CCC3)c2c1.N#Cc1c(-c2ccc(NC(=O)NC3CCC3)cc2)n(C2CCC2)c2ccc(OCCn3cncn3)cc12 |
| InChI | InChI=1S/C29H34N4O3.C29H28N4O2.C28H29N7O2.C28H32N4O3.C27H31N6O4P.C27H32N4O3S.C26H27N3O3.C25H27N3O2/c1-3-36-24-11-12-25-26(20-30)28(33(27(25)19-24)23-5-4-6-23)21-7-9-22(10-8-21)29(34)32-15-13-31(14-16-32)17-18-35-2;1-2-35-24-13-14-25-26(19-30)28(33(27(25)18-24)23-7-5-8-23)20-9-11-21(12-10-20)29(34)32-17-15-22-6-3-4-16-31-22;29-16-25-24-15-23(37-14-13-34-18-30-17-31-34)11-12-26(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;1-5-31(6-2)27(33)20-12-15-23-24(17-29)26(32(25(23)16-20)22-8-7-9-22)19-10-13-21(14-11-19)30-28(34)35-18(3)4;1-3-36-38(34,37-4-2)31-21-10-8-20(9-11-21)27-25(17-28)24-16-23(35-15-14-32-19-29-18-30-32)12-13-26(24)33(27)22-6-5-7-22;1-4-16-35(33,34)29-21-13-10-19(11-14-21)26-24(18-28)23-15-12-20(27(32)30(5-2)6-3)17-25(23)31(26)22-8-7-9-22;1-2-32-21-10-11-22-23(15-27)25(29(24(22)14-21)19-4-3-5-19)17-6-8-18(9-7-17)26(31)28-13-12-20(30)16-28;1-16(2)27-18-5-3-17(4-6-18)25-23(14-26)22-10-9-20(30-21-11-12-29-15-21)13-24(22)28(25)19-7-8-19/h7-12,19,23H,3-6,13-18H2,1-2H3;3-4,6,9-14,16,18,23H,2,5,7-8,15,17H2,1H3,(H,32,34);7-12,15,17-18,20,22H,1-6,13-14H2,(H2,32,33,36);10-16,18,22H,5-9H2,1-4H3,(H,30,34);8-13,16,18-19,22H,3-7,14-15H2,1-2H3,(H,31,34);10-15,17,22,29H,4-9,16H2,1-3H3;6-11,14,19-20,30H,2-5,12-13,16H2,1H3;3-6,9-10,13,16,19,21,27H,7-8,11-12,15H2,1-2H3/t;;;;;;20-;/m......1./s1 |
| InChIKey | RGTAZJYZCPSKIJ-WNLNOTITSA-N |
| XLogP | 43.69 |
| TPSA | 696.94 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 47 |
| Rotatable Bonds | 63 |
| Heavy Atoms | 278 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3777.59 |
| LogP ≤ 5 | 43.69 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 47 |
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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