C162H176N26O18S6 — CID 159235417
2-(3-aminophenyl)-1-ethyl-5-methoxyindole-3-carbonitrile;2-(1,3-benzothiazol-2-yl)-1-ethyl-6-methoxyindole-3-carbonitrile;N-[4-[3-cyano-1-ethyl-6-[2-[2-methoxyethyl(methyl)amino]ethoxy]indol-2-yl]phenyl]methanesulfonamide;N-[4-[3-cyano-1-ethyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]indol-2-yl]phenyl]methanesulfonamide;N-[4-[3-cyano-1-ethyl-6-(2-piperidin-1-ylethoxy)indol-2-yl]phenyl]methanesulfonamide;N-[4-[3-cyano-1-ethyl-6-(2-thiomorpholin-4-ylethoxy)indol-2-yl]phenyl]methanesulfonamide;ethyl N-[3-[3-cyano-1-ethyl-5-(3-methoxyphenyl)indol-2-yl]phenyl]carbamate (PubChem CID 159235417) has the molecular formula C162H176N26O18S6 and a molecular weight of 2967.76 g/mol. Its IUPAC name is 2-(3-aminophenyl)-1-ethyl-5-methoxyindole-3-carbonitrile;2-(1,3-benzothiazol-2-yl)-1-ethyl-6-methoxyindole-3-carbonitrile;N-[4-[3-cyano-1-ethyl-6-[2-[2-methoxyethyl(methyl)amino]ethoxy]indol-2-yl]phenyl]methanesulfonamide;N-[4-[3-cyano-1-ethyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]indol-2-yl]phenyl]methanesulfonamide;N-[4-[3-cyano-1-ethyl-6-(2-piperidin-1-ylethoxy)indol-2-yl]phenyl]methanesulfonamide;N-[4-[3-cyano-1-ethyl-6-(2-thiomorpholin-4-ylethoxy)indol-2-yl]phenyl]methanesulfonamide;ethyl N-[3-[3-cyano-1-ethyl-5-(3-methoxyphenyl)indol-2-yl]phenyl]carbamate.
| Compound Name | 2-(3-aminophenyl)-1-ethyl-5-methoxyindole-3-carbonitrile;2-(1,3-benzothiazol-2-yl)-1-ethyl-6-methoxyindole-3-carbonitrile;N-[4-[3-cyano-1-ethyl-6-[2-[2-methoxyethyl(methyl)amino]ethoxy]indol-2-yl]phenyl]methanesulfonamide;N-[4-[3-cyano-1-ethyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]indol-2-yl]phenyl]methanesulfonamide;N-[4-[3-cyano-1-ethyl-6-(2-piperidin-1-ylethoxy)indol-2-yl]phenyl]methanesulfonamide;N-[4-[3-cyano-1-ethyl-6-(2-thiomorpholin-4-ylethoxy)indol-2-yl]phenyl]methanesulfonamide;ethyl N-[3-[3-cyano-1-ethyl-5-(3-methoxyphenyl)indol-2-yl]phenyl]carbamate |
|---|---|
| PubChem CID | 159235417 |
| Molecular Formula | C162H176N26O18S6 |
| Molecular Weight | 2967.76 g/mol |
| Exact Mass | 2965.20 |
| IUPAC Name | 2-(3-aminophenyl)-1-ethyl-5-methoxyindole-3-carbonitrile;2-(1,3-benzothiazol-2-yl)-1-ethyl-6-methoxyindole-3-carbonitrile;N-[4-[3-cyano-1-ethyl-6-[2-[2-methoxyethyl(methyl)amino]ethoxy]indol-2-yl]phenyl]methanesulfonamide;N-[4-[3-cyano-1-ethyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]indol-2-yl]phenyl]methanesulfonamide;N-[4-[3-cyano-1-ethyl-6-(2-piperidin-1-ylethoxy)indol-2-yl]phenyl]methanesulfonamide;N-[4-[3-cyano-1-ethyl-6-(2-thiomorpholin-4-ylethoxy)indol-2-yl]phenyl]methanesulfonamide;ethyl N-[3-[3-cyano-1-ethyl-5-(3-methoxyphenyl)indol-2-yl]phenyl]carbamate |
| SMILES | CCOC(=O)Nc1cccc(-c2c(C#N)c3cc(-c4cccc(OC)c4)ccc3n2CC)c1.CCn1c(-c2ccc(NS(C)(=O)=O)cc2)c(C#N)c2ccc(OCCN(C)CCOC)cc21.CCn1c(-c2ccc(NS(C)(=O)=O)cc2)c(C#N)c2ccc(OCCN3CCCCC3)cc21.CCn1c(-c2ccc(NS(C)(=O)=O)cc2)c(C#N)c2ccc(OCCN3CCN(C)CC3)cc21.CCn1c(-c2ccc(NS(C)(=O)=O)cc2)c(C#N)c2ccc(OCCN3CCSCC3)cc21.CCn1c(-c2cccc(N)c2)c(C#N)c2cc(OC)ccc21.CCn1c(-c2nc3ccccc3s2)c(C#N)c2ccc(OC)cc21 |
| InChI | InChI=1S/C27H25N3O3.C25H31N5O3S.C25H30N4O3S.C24H30N4O4S.C24H28N4O3S2.C19H15N3OS.C18H17N3O/c1-4-30-25-13-12-19(18-8-7-11-22(15-18)32-3)16-23(25)24(17-28)26(30)20-9-6-10-21(14-20)29-27(31)33-5-2;1-4-30-24-17-21(33-16-15-29-13-11-28(2)12-14-29)9-10-22(24)23(18-26)25(30)19-5-7-20(8-6-19)27-34(3,31)32;1-3-29-24-17-21(32-16-15-28-13-5-4-6-14-28)11-12-22(24)23(18-26)25(29)19-7-9-20(10-8-19)27-33(2,30)31;1-5-28-23-16-20(32-15-13-27(2)12-14-31-3)10-11-21(23)22(17-25)24(28)18-6-8-19(9-7-18)26-33(4,29)30;1-3-28-23-16-20(31-13-10-27-11-14-32-15-12-27)8-9-21(23)22(17-25)24(28)18-4-6-19(7-5-18)26-33(2,29)30;1-3-22-16-10-12(23-2)8-9-13(16)14(11-20)18(22)19-21-15-6-4-5-7-17(15)24-19;1-3-21-17-8-7-14(22-2)10-15(17)16(11-19)18(21)12-5-4-6-13(20)9-12/h6-16H,4-5H2,1-3H3,(H,29,31);5-10,17,27H,4,11-16H2,1-3H3;7-12,17,27H,3-6,13-16H2,1-2H3;6-11,16,26H,5,12-15H2,1-4H3;4-9,16,26H,3,10-15H2,1-2H3;4-10H,3H2,1-2H3;4-10H,3,20H2,1-2H3 |
| InChIKey | KTKHUXCCQOLJCY-UHFFFAOYSA-N |
| XLogP | 30.21 |
| TPSA | 553.00 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 41 |
| Rotatable Bonds | 47 |
| Heavy Atoms | 212 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2967.76 |
| LogP ≤ 5 | 30.21 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 41 |
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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