C219H238N42O21S3 — CID 157484971
1-[4-[3-cyano-1-cyclobutyl-6-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;3-cyano-N-cyclopropyl-1-(cyclopropylmethyl)-2-[4-(propan-2-ylcarbamoylamino)phenyl]indole-6-carboxamide;1-[4-[3-cyano-1-(cyclopropylmethyl)-6-(2-imidazol-1-ylethylsulfonyl)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-(cyclopropylmethyl)-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxolan-3-yloxy)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-(cyclopropylmethyl)-6-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-propan-2-ylurea (PubChem CID 157484971) has the molecular formula C219H238N42O21S3 and a molecular weight of 3890.79 g/mol. Its IUPAC name is 1-[4-[3-cyano-1-cyclobutyl-6-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;3-cyano-N-cyclopropyl-1-(cyclopropylmethyl)-2-[4-(propan-2-ylcarbamoylamino)phenyl]indole-6-carboxamide;1-[4-[3-cyano-1-(cyclopropylmethyl)-6-(2-imidazol-1-ylethylsulfonyl)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-(cyclopropylmethyl)-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxolan-3-yloxy)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-(cyclopropylmethyl)-6-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-propan-2-ylurea.
| Compound Name | 1-[4-[3-cyano-1-cyclobutyl-6-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;3-cyano-N-cyclopropyl-1-(cyclopropylmethyl)-2-[4-(propan-2-ylcarbamoylamino)phenyl]indole-6-carboxamide;1-[4-[3-cyano-1-(cyclopropylmethyl)-6-(2-imidazol-1-ylethylsulfonyl)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-(cyclopropylmethyl)-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxolan-3-yloxy)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-(cyclopropylmethyl)-6-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-propan-2-ylurea |
|---|---|
| PubChem CID | 157484971 |
| Molecular Formula | C219H238N42O21S3 |
| Molecular Weight | 3890.79 g/mol |
| Exact Mass | 3887.80 |
| IUPAC Name | 1-[4-[3-cyano-1-cyclobutyl-6-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;3-cyano-N-cyclopropyl-1-(cyclopropylmethyl)-2-[4-(propan-2-ylcarbamoylamino)phenyl]indole-6-carboxamide;1-[4-[3-cyano-1-(cyclopropylmethyl)-6-(2-imidazol-1-ylethylsulfonyl)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-(cyclopropylmethyl)-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxolan-3-yloxy)indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-(cyclopropylmethyl)-6-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]indol-2-yl]phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-propan-2-ylurea |
| SMILES | CC(C)NC(=O)Nc1ccc(-c2c(C#N)c3ccc(C(=O)NC4CC4)cc3n2CC2CC2)cc1.CC(C)NC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4CCOC4)cc3n2CC2CC2)cc1.CC(C)NC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4CCOCC4)cc3n2C2CC2)cc1.CC(C)NC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4CCOCC4)cc3n2CC2CC2)cc1.CC(C)NC(=O)Nc1ccc(-c2c(C#N)c3ccc(S(=O)(=O)CCn4ccnc4)cc3n2CC2CC2)cc1.CC(C)NC(=O)Nc1ccc(-c2c(C#N)c3ccc(SCCn4cncn4)cc3n2CC2CC2)cc1.Cc1nnc(COc2ccc3c(C#N)c(-c4ccc(NC(=O)NC(C)C)cc4)n(CC4CC4)c3c2)o1.Cc1nnc(SCCOc2ccc3c(C#N)c(-c4ccc(NC(=O)NC(C)C)cc4)n(C4CCC4)c3c2)o1 |
| InChI | InChI=1S/2C28H30N6O3S.C28H32N4O3.C27H29N7OS.C27H28N6O3.C27H29N5O2.2C27H30N4O3/c1-17(2)30-27(35)31-20-9-7-19(8-10-20)26-24(16-29)23-12-11-22(15-25(23)34(26)21-5-4-6-21)36-13-14-38-28-33-32-18(3)37-28;1-19(2)31-28(35)32-22-7-5-21(6-8-22)27-25(16-29)24-10-9-23(15-26(24)34(27)17-20-3-4-20)38(36,37)14-13-33-12-11-30-18-33;1-18(2)30-28(33)31-21-7-5-20(6-8-21)27-25(16-29)24-10-9-23(35-22-11-13-34-14-12-22)15-26(24)32(27)17-19-3-4-19;1-18(2)31-27(35)32-21-7-5-20(6-8-21)26-24(14-28)23-10-9-22(36-12-11-33-17-29-16-30-33)13-25(23)34(26)15-19-3-4-19;1-16(2)29-27(34)30-20-8-6-19(7-9-20)26-23(13-28)22-11-10-21(35-15-25-32-31-17(3)36-25)12-24(22)33(26)14-18-4-5-18;1-16(2)29-27(34)31-21-8-5-18(6-9-21)25-23(14-28)22-12-7-19(26(33)30-20-10-11-20)13-24(22)32(25)15-17-3-4-17;1-17(2)29-27(32)30-19-5-3-18(4-6-19)26-24(16-28)23-10-9-22(34-21-11-13-33-14-12-21)15-25(23)31(26)20-7-8-20;1-17(2)29-27(32)30-20-7-5-19(6-8-20)26-24(14-28)23-10-9-21(34-22-11-12-33-16-22)13-25(23)31(26)15-18-3-4-18/h7-12,15,17,21H,4-6,13-14H2,1-3H3,(H2,30,31,35);5-12,15,18-20H,3-4,13-14,17H2,1-2H3,(H2,31,32,35);5-10,15,18-19,22H,3-4,11-14,17H2,1-2H3,(H2,30,31,33);5-10,13,16-19H,3-4,11-12,15H2,1-2H3,(H2,31,32,35);6-12,16,18H,4-5,14-15H2,1-3H3,(H2,29,30,34);5-9,12-13,16-17,20H,3-4,10-11,15H2,1-2H3,(H,30,33)(H2,29,31,34);3-6,9-10,15,17,20-21H,7-8,11-14H2,1-2H3,(H2,29,30,32);5-10,13,17-18,22H,3-4,11-12,15-16H2,1-2H3,(H2,29,30,32) |
| InChIKey | BWPIXWLDQQBCOR-UHFFFAOYSA-N |
| XLogP | 43.56 |
| TPSA | 822.25 Ų |
| H-Bond Donors | 17 |
| H-Bond Acceptors | 48 |
| Rotatable Bonds | 62 |
| Heavy Atoms | 285 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3890.79 |
| LogP ≤ 5 | 43.56 |
| H-Bond Donors ≤ 5 | 17 |
| H-Bond Acceptors ≤ 10 | 48 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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