C223H251F3N34O25S2 — CID 160544623
N-[4-[6-[3-(butan-2-ylamino)propoxy]-3-cyano-1-cyclobutylindol-2-yl]phenyl]propane-1-sulfonamide;N-[4-[3-cyano-1-cyclobutyl-6-[3-(3-imidazol-1-ylpropylamino)propoxy]indol-2-yl]phenyl]propane-1-sulfonamide;1-cyclobutyl-6-(2-methoxyethoxy)-2-[4-(propan-2-ylamino)phenyl]indole-3-carbonitrile;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-5-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[(3R)-oxolan-3-yl]oxyindol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(piperidine-1-carbonyl)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-5-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]carbamate;1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-ethoxyethoxy)indol-2-yl]phenyl]carbamate (PubChem CID 160544623) has the molecular formula C223H251F3N34O25S2 and a molecular weight of 3928.80 g/mol. Its IUPAC name is N-[4-[6-[3-(butan-2-ylamino)propoxy]-3-cyano-1-cyclobutylindol-2-yl]phenyl]propane-1-sulfonamide;N-[4-[3-cyano-1-cyclobutyl-6-[3-(3-imidazol-1-ylpropylamino)propoxy]indol-2-yl]phenyl]propane-1-sulfonamide;1-cyclobutyl-6-(2-methoxyethoxy)-2-[4-(propan-2-ylamino)phenyl]indole-3-carbonitrile;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-5-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[(3R)-oxolan-3-yl]oxyindol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(piperidine-1-carbonyl)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-5-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]carbamate;1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-ethoxyethoxy)indol-2-yl]phenyl]carbamate.
| Compound Name | N-[4-[6-[3-(butan-2-ylamino)propoxy]-3-cyano-1-cyclobutylindol-2-yl]phenyl]propane-1-sulfonamide;N-[4-[3-cyano-1-cyclobutyl-6-[3-(3-imidazol-1-ylpropylamino)propoxy]indol-2-yl]phenyl]propane-1-sulfonamide;1-cyclobutyl-6-(2-methoxyethoxy)-2-[4-(propan-2-ylamino)phenyl]indole-3-carbonitrile;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-5-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[(3R)-oxolan-3-yl]oxyindol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(piperidine-1-carbonyl)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-5-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]carbamate;1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-ethoxyethoxy)indol-2-yl]phenyl]carbamate |
|---|---|
| PubChem CID | 160544623 |
| Molecular Formula | C223H251F3N34O25S2 |
| Molecular Weight | 3928.80 g/mol |
| Exact Mass | 3925.88 |
| IUPAC Name | N-[4-[6-[3-(butan-2-ylamino)propoxy]-3-cyano-1-cyclobutylindol-2-yl]phenyl]propane-1-sulfonamide;N-[4-[3-cyano-1-cyclobutyl-6-[3-(3-imidazol-1-ylpropylamino)propoxy]indol-2-yl]phenyl]propane-1-sulfonamide;1-cyclobutyl-6-(2-methoxyethoxy)-2-[4-(propan-2-ylamino)phenyl]indole-3-carbonitrile;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-5-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[(3R)-oxolan-3-yl]oxyindol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(piperidine-1-carbonyl)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-5-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]carbamate;1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-ethoxyethoxy)indol-2-yl]phenyl]carbamate |
| SMILES | CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3cc(OCCn4ccnc4)ccc3n2C2CCC2)cc1.CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3cc(OCCn4cncn4)ccc3n2C2CCC2)cc1.CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(C(=O)N4CCCCC4)cc3n2C2CCC2)cc1.CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(O[C@@H]4CCOC4)cc3n2C2CCC2)cc1.CCCS(=O)(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCCNC(C)CC)cc3n2C2CCC2)cc1.CCCS(=O)(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCCNCCCn4ccnc4)cc3n2C2CCC2)cc1.CCOCCOc1ccc2c(C#N)c(-c3ccc(NC(=O)OC(C)C(F)(F)F)cc3)n(C3CCC3)c2c1.COCCOc1ccc2c(C#N)c(-c3ccc(NC(C)C)cc3)n(C3CCC3)c2c1 |
| InChI | InChI=1S/C31H38N6O3S.C29H38N4O3S.C29H32N4O3.C28H29N5O3.C27H28F3N3O4.C27H28N6O3.C27H29N3O4.C25H29N3O2/c1-2-20-41(38,39)35-25-10-8-24(9-11-25)31-29(22-32)28-13-12-27(21-30(28)37(31)26-6-3-7-26)40-19-5-15-33-14-4-17-36-18-16-34-23-36;1-4-18-37(34,35)32-23-12-10-22(11-13-23)29-27(20-30)26-15-14-25(36-17-7-16-31-21(3)5-2)19-28(26)33(29)24-8-6-9-24;1-19(2)36-29(35)31-22-12-9-20(10-13-22)27-25(18-30)24-14-11-21(28(34)32-15-4-3-5-16-32)17-26(24)33(27)23-7-6-8-23;1-19(2)36-28(34)31-21-8-6-20(7-9-21)27-25(17-29)24-16-23(35-15-14-32-13-12-30-18-32)10-11-26(24)33(27)22-4-3-5-22;1-3-35-13-14-36-21-11-12-22-23(16-31)25(33(24(22)15-21)20-5-4-6-20)18-7-9-19(10-8-18)32-26(34)37-17(2)27(28,29)30;1-18(2)36-27(34)31-20-8-6-19(7-9-20)26-24(15-28)23-14-22(35-13-12-32-17-29-16-30-32)10-11-25(23)33(26)21-4-3-5-21;1-17(2)33-27(31)29-19-8-6-18(7-9-19)26-24(15-28)23-11-10-21(34-22-12-13-32-16-22)14-25(23)30(26)20-4-3-5-20;1-17(2)27-19-9-7-18(8-10-19)25-23(16-26)22-12-11-21(30-14-13-29-3)15-24(22)28(25)20-5-4-6-20/h8-13,16,18,21,23,26,33,35H,2-7,14-15,17,19-20H2,1H3;10-15,19,21,24,31-32H,4-9,16-18H2,1-3H3;9-14,17,19,23H,3-8,15-16H2,1-2H3,(H,31,35);6-13,16,18-19,22H,3-5,14-15H2,1-2H3,(H,31,34);7-12,15,17,20H,3-6,13-14H2,1-2H3,(H,32,34);6-11,14,16-18,21H,3-5,12-13H2,1-2H3,(H,31,34);6-11,14,17,20,22H,3-5,12-13,16H2,1-2H3,(H,29,31);7-12,15,17,20,27H,4-6,13-14H2,1-3H3/t;;;;;;22-;/m......1./s1 |
| InChIKey | QXGJQTCPSFWEJB-HCKTZMRYSA-N |
| XLogP | 48.67 |
| TPSA | 728.80 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 51 |
| Rotatable Bonds | 72 |
| Heavy Atoms | 287 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3928.80 |
| LogP ≤ 5 | 48.67 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 51 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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