C229H239N39O22S — CID 158405408
1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethyl)indol-2-yl]phenyl]carbamate;1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-(imidazol-1-ylmethyl)indol-2-yl]phenyl]carbamate;1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-[2-(1,2,4-triazol-1-yl)ethyl]indol-2-yl]phenyl]carbamate;1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-(1,2,4-triazol-1-ylmethyl)indol-2-yl]phenyl]carbamate;1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propyl]indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(2-imidazol-1-ylethylsulfonyl)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxolan-3-yloxy)indol-2-yl]phenyl]carbamate (PubChem CID 158405408) has the molecular formula C229H239N39O22S and a molecular weight of 3921.75 g/mol. Its IUPAC name is 1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethyl)indol-2-yl]phenyl]carbamate;1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-(imidazol-1-ylmethyl)indol-2-yl]phenyl]carbamate;1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-[2-(1,2,4-triazol-1-yl)ethyl]indol-2-yl]phenyl]carbamate;1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-(1,2,4-triazol-1-ylmethyl)indol-2-yl]phenyl]carbamate;1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propyl]indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(2-imidazol-1-ylethylsulfonyl)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxolan-3-yloxy)indol-2-yl]phenyl]carbamate.
| Compound Name | 1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethyl)indol-2-yl]phenyl]carbamate;1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-(imidazol-1-ylmethyl)indol-2-yl]phenyl]carbamate;1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-[2-(1,2,4-triazol-1-yl)ethyl]indol-2-yl]phenyl]carbamate;1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-(1,2,4-triazol-1-ylmethyl)indol-2-yl]phenyl]carbamate;1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propyl]indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(2-imidazol-1-ylethylsulfonyl)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxolan-3-yloxy)indol-2-yl]phenyl]carbamate |
|---|---|
| PubChem CID | 158405408 |
| Molecular Formula | C229H239N39O22S |
| Molecular Weight | 3921.75 g/mol |
| Exact Mass | 3918.85 |
| IUPAC Name | 1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethyl)indol-2-yl]phenyl]carbamate;1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-(imidazol-1-ylmethyl)indol-2-yl]phenyl]carbamate;1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-[2-(1,2,4-triazol-1-yl)ethyl]indol-2-yl]phenyl]carbamate;1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-(1,2,4-triazol-1-ylmethyl)indol-2-yl]phenyl]carbamate;1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propyl]indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(2-imidazol-1-ylethylsulfonyl)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(oxolan-3-yloxy)indol-2-yl]phenyl]carbamate |
| SMILES | CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4CCOC4)cc3n2CC2CC2)cc1.CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4CCOCC4)cc3n2CC2CC2)cc1.CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(S(=O)(=O)CCn4ccnc4)cc3n2CC2CC2)cc1.CC(OC(=O)Nc1ccc(-c2c(C#N)c3ccc(CCCn4cncn4)cc3n2C2CCC2)cc1)C1CC1.CC(OC(=O)Nc1ccc(-c2c(C#N)c3ccc(CCn4ccnc4)cc3n2C2CCC2)cc1)C1CC1.CC(OC(=O)Nc1ccc(-c2c(C#N)c3ccc(CCn4cncn4)cc3n2C2CCC2)cc1)C1CC1.CC(OC(=O)Nc1ccc(-c2c(C#N)c3ccc(Cn4ccnc4)cc3n2C2CCC2)cc1)C1CC1.CC(OC(=O)Nc1ccc(-c2c(C#N)c3ccc(Cn4cncn4)cc3n2C2CCC2)cc1)C1CC1 |
| InChI | InChI=1S/C30H32N6O2.C30H31N5O2.C29H30N6O2.C29H29N5O2.C28H28N6O2.C28H29N5O4S.C28H31N3O4.C27H29N3O4/c1-20(22-8-9-22)38-30(37)34-24-12-10-23(11-13-24)29-27(17-31)26-14-7-21(4-3-15-35-19-32-18-33-35)16-28(26)36(29)25-5-2-6-25;1-20(22-6-7-22)37-30(36)33-24-10-8-23(9-11-24)29-27(18-31)26-12-5-21(13-15-34-16-14-32-19-34)17-28(26)35(29)25-3-2-4-25;1-19(21-6-7-21)37-29(36)33-23-10-8-22(9-11-23)28-26(16-30)25-12-5-20(13-14-34-18-31-17-32-34)15-27(25)35(28)24-3-2-4-24;1-19(21-6-7-21)36-29(35)32-23-10-8-22(9-11-23)28-26(16-30)25-12-5-20(17-33-14-13-31-18-33)15-27(25)34(28)24-3-2-4-24;1-18(20-6-7-20)36-28(35)32-22-10-8-21(9-11-22)27-25(14-29)24-12-5-19(15-33-17-30-16-31-33)13-26(24)34(27)23-3-2-4-23;1-19(2)37-28(34)31-22-7-5-21(6-8-22)27-25(16-29)24-10-9-23(15-26(24)33(27)17-20-3-4-20)38(35,36)14-13-32-12-11-30-18-32;1-18(2)34-28(32)30-21-7-5-20(6-8-21)27-25(16-29)24-10-9-23(35-22-11-13-33-14-12-22)15-26(24)31(27)17-19-3-4-19;1-17(2)33-27(31)29-20-7-5-19(6-8-20)26-24(14-28)23-10-9-21(34-22-11-12-32-16-22)13-25(23)30(26)15-18-3-4-18/h7,10-14,16,18-20,22,25H,2-6,8-9,15H2,1H3,(H,34,37);5,8-12,14,16-17,19-20,22,25H,2-4,6-7,13,15H2,1H3,(H,33,36);5,8-12,15,17-19,21,24H,2-4,6-7,13-14H2,1H3,(H,33,36);5,8-15,18-19,21,24H,2-4,6-7,17H2,1H3,(H,32,35);5,8-13,16-18,20,23H,2-4,6-7,15H2,1H3,(H,32,35);5-12,15,18-20H,3-4,13-14,17H2,1-2H3,(H,31,34);5-10,15,18-19,22H,3-4,11-14,17H2,1-2H3,(H,30,32);5-10,13,17-18,22H,3-4,11-12,15-16H2,1-2H3,(H,29,31) |
| InChIKey | GYPYTFCJFAOVBP-UHFFFAOYSA-N |
| XLogP | 48.68 |
| TPSA | 753.05 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 53 |
| Rotatable Bonds | 62 |
| Heavy Atoms | 291 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3921.75 |
| LogP ≤ 5 | 48.68 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 53 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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