C255H308N26O5S — CID 158331102
N-[3-(5-butyl-1-ethylindol-2-yl)prop-2-ynyl]aniline;6-tert-butyl-N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]pyridin-3-amine;6-tert-butyl-N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]pyridin-3-amine;N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-methylaniline;N-[3-[5-[4-(dimethylamino)butyl]-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[1-ethyl-5-(4-methoxybutyl)indol-2-yl]prop-2-ynyl]aniline;N-[3-[1-ethyl-5-(4-methylpentyl)indol-2-yl]prop-2-ynyl]aniline;N-[3-[1-ethyl-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]aniline;N-[3-[1-ethyl-5-[2-(oxan-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;N-[3-[1-ethyl-5-[2-(oxetan-3-yl)ethyl]indol-2-yl]prop-2-ynyl]aniline (PubChem CID 158331102) has the molecular formula C255H308N26O5S and a molecular weight of 3849.51 g/mol. Its IUPAC name is N-[3-(5-butyl-1-ethylindol-2-yl)prop-2-ynyl]aniline;6-tert-butyl-N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]pyridin-3-amine;6-tert-butyl-N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]pyridin-3-amine;N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-methylaniline;N-[3-[5-[4-(dimethylamino)butyl]-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[1-ethyl-5-(4-methoxybutyl)indol-2-yl]prop-2-ynyl]aniline;N-[3-[1-ethyl-5-(4-methylpentyl)indol-2-yl]prop-2-ynyl]aniline;N-[3-[1-ethyl-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]aniline;N-[3-[1-ethyl-5-[2-(oxan-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;N-[3-[1-ethyl-5-[2-(oxetan-3-yl)ethyl]indol-2-yl]prop-2-ynyl]aniline.
| Compound Name | N-[3-(5-butyl-1-ethylindol-2-yl)prop-2-ynyl]aniline;6-tert-butyl-N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]pyridin-3-amine;6-tert-butyl-N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]pyridin-3-amine;N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-methylaniline;N-[3-[5-[4-(dimethylamino)butyl]-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[1-ethyl-5-(4-methoxybutyl)indol-2-yl]prop-2-ynyl]aniline;N-[3-[1-ethyl-5-(4-methylpentyl)indol-2-yl]prop-2-ynyl]aniline;N-[3-[1-ethyl-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]aniline;N-[3-[1-ethyl-5-[2-(oxan-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;N-[3-[1-ethyl-5-[2-(oxetan-3-yl)ethyl]indol-2-yl]prop-2-ynyl]aniline |
|---|---|
| PubChem CID | 158331102 |
| Molecular Formula | C255H308N26O5S |
| Molecular Weight | 3849.51 g/mol |
| Exact Mass | 3846.44 |
| IUPAC Name | N-[3-(5-butyl-1-ethylindol-2-yl)prop-2-ynyl]aniline;6-tert-butyl-N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]pyridin-3-amine;6-tert-butyl-N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]pyridin-3-amine;N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-methylaniline;N-[3-[5-[4-(dimethylamino)butyl]-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[1-ethyl-5-(4-methoxybutyl)indol-2-yl]prop-2-ynyl]aniline;N-[3-[1-ethyl-5-(4-methylpentyl)indol-2-yl]prop-2-ynyl]aniline;N-[3-[1-ethyl-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]aniline;N-[3-[1-ethyl-5-[2-(oxan-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;N-[3-[1-ethyl-5-[2-(oxetan-3-yl)ethyl]indol-2-yl]prop-2-ynyl]aniline |
| SMILES | CCCCc1ccc2c(c1)cc(C#CCNc1ccccc1)n2CC.CCCc1ccc2c(c1)cc(C#CCNc1ccc(C(C)(C)C)nc1)n2CC.CCN(CC)Cc1ccc2c(c1)cc(C#CCNc1ccc(C)cc1)n2CC.CCn1c(C#CCNc2ccc(C(C)(C)C)nc2)cc2cc(CCC3CCN(C)CC3)ccc21.CCn1c(C#CCNc2ccc(C)cc2)cc2cc(CCC3CCOCC3)ccc21.CCn1c(C#CCNc2ccccc2)cc2cc(CCC3CCN(S(C)(=O)=O)CC3)ccc21.CCn1c(C#CCNc2ccccc2)cc2cc(CCC3COC3)ccc21.CCn1c(C#CCNc2ccccc2)cc2cc(CCCC(C)C)ccc21.CCn1c(C#CCNc2ccccc2)cc2cc(CCCCN(C)C)ccc21.CCn1c(C#CCNc2ccccc2)cc2cc(CCCCOC)ccc21 |
| InChI | InChI=1S/C30H40N4.C27H33N3O2S.C27H32N2O.3C25H31N3.C25H30N2.C24H26N2O.C24H28N2O.C23H26N2/c1-6-34-27(8-7-17-31-26-12-14-29(32-22-26)30(2,3)4)21-25-20-24(11-13-28(25)34)10-9-23-15-18-33(5)19-16-23;1-3-30-26(10-7-17-28-25-8-5-4-6-9-25)21-24-20-23(13-14-27(24)30)12-11-22-15-18-29(19-16-22)33(2,31)32;1-3-29-26(5-4-16-28-25-11-6-21(2)7-12-25)20-24-19-23(10-13-27(24)29)9-8-22-14-17-30-18-15-22;1-6-9-19-11-13-23-20(16-19)17-22(28(23)7-2)10-8-15-26-21-12-14-24(27-18-21)25(3,4)5;1-5-27(6-2)19-21-12-15-25-22(17-21)18-24(28(25)7-3)9-8-16-26-23-13-10-20(4)11-14-23;1-4-28-24(14-10-17-26-23-12-6-5-7-13-23)20-22-19-21(15-16-25(22)28)11-8-9-18-27(2)3;1-4-27-24(14-9-17-26-23-12-6-5-7-13-23)19-22-18-21(15-16-25(22)27)11-8-10-20(2)3;1-2-26-23(9-6-14-25-22-7-4-3-5-8-22)16-21-15-19(12-13-24(21)26)10-11-20-17-27-18-20;1-3-26-23(13-9-16-25-22-11-5-4-6-12-22)19-21-18-20(14-15-24(21)26)10-7-8-17-27-2;1-3-5-10-19-14-15-23-20(17-19)18-22(25(23)4-2)13-9-16-24-21-11-7-6-8-12-21/h11-14,20-23,31H,6,9-10,15-19H2,1-5H3;4-6,8-9,13-14,20-22,28H,3,11-12,15-19H2,1-2H3;6-7,10-13,19-20,22,28H,3,8-9,14-18H2,1-2H3;11-14,16-18,26H,6-7,9,15H2,1-5H3;10-15,17-18,26H,5-7,16,19H2,1-4H3;5-7,12-13,15-16,19-20,26H,4,8-9,11,17-18H2,1-3H3;5-7,12-13,15-16,18-20,26H,4,8,10-11,17H2,1-3H3;3-5,7-8,12-13,15-16,20,25H,2,10-11,14,17-18H2,1H3;4-6,11-12,14-15,18-19,25H,3,7-8,10,16-17H2,1-2H3;6-8,11-12,14-15,17-18,24H,3-5,10,16H2,1-2H3 |
| InChIKey | GQAGFIFGBAEVFJ-UHFFFAOYSA-N |
| XLogP | 54.04 |
| TPSA | 270.17 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 66 |
| Heavy Atoms | 287 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3849.51 |
| LogP ≤ 5 | 54.04 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 30 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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