C181H227N29O25S9 — CID 160821930
4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethylindol-2-yl]prop-2-ynylamino]-3-methoxy-N-(2-methoxyethyl)-N-methylbenzenesulfonamide;4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethylindol-2-yl]prop-2-ynylamino]-3-methoxy-N-methyl-N-propylbenzenesulfonamide;N-(1,1-dioxothian-4-yl)-1-ethyl-2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfonylanilino]prop-1-ynyl]indol-4-amine;1-ethyl-2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfonylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)indol-4-amine;1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-2-ylpiperidin-4-yl)indol-4-amine;1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-4-ylpiperidin-4-yl)indol-4-amine (PubChem CID 160821930) has the molecular formula C181H227N29O25S9 and a molecular weight of 3497.59 g/mol. Its IUPAC name is 4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethylindol-2-yl]prop-2-ynylamino]-3-methoxy-N-(2-methoxyethyl)-N-methylbenzenesulfonamide;4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethylindol-2-yl]prop-2-ynylamino]-3-methoxy-N-methyl-N-propylbenzenesulfonamide;N-(1,1-dioxothian-4-yl)-1-ethyl-2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfonylanilino]prop-1-ynyl]indol-4-amine;1-ethyl-2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfonylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)indol-4-amine;1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-2-ylpiperidin-4-yl)indol-4-amine;1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-4-ylpiperidin-4-yl)indol-4-amine.
| Compound Name | 4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethylindol-2-yl]prop-2-ynylamino]-3-methoxy-N-(2-methoxyethyl)-N-methylbenzenesulfonamide;4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethylindol-2-yl]prop-2-ynylamino]-3-methoxy-N-methyl-N-propylbenzenesulfonamide;N-(1,1-dioxothian-4-yl)-1-ethyl-2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfonylanilino]prop-1-ynyl]indol-4-amine;1-ethyl-2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfonylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)indol-4-amine;1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-2-ylpiperidin-4-yl)indol-4-amine;1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-4-ylpiperidin-4-yl)indol-4-amine |
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| PubChem CID | 160821930 |
| Molecular Formula | C181H227N29O25S9 |
| Molecular Weight | 3497.59 g/mol |
| Exact Mass | 3494.49 |
| IUPAC Name | 4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethylindol-2-yl]prop-2-ynylamino]-3-methoxy-N-(2-methoxyethyl)-N-methylbenzenesulfonamide;4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethylindol-2-yl]prop-2-ynylamino]-3-methoxy-N-methyl-N-propylbenzenesulfonamide;N-(1,1-dioxothian-4-yl)-1-ethyl-2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfonylanilino]prop-1-ynyl]indol-4-amine;1-ethyl-2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfonylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)indol-4-amine;1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-2-ylpiperidin-4-yl)indol-4-amine;1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-4-ylpiperidin-4-yl)indol-4-amine |
| SMILES | CCCN(C)S(=O)(=O)c1ccc(NCC#Cc2cc3c(NC4CCS(=O)(=O)CC4)cccc3n2CC)c(OC)c1.CCn1c(C#CCNc2ccc(S(=O)(=O)N(C)CCOC)cc2OC)cc2c(NC3CCS(=O)(=O)CC3)cccc21.CCn1c(C#CCNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2OC)cc2c(NC3CCN(C)CC3)cccc21.CCn1c(C#CCNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2OC)cc2c(NC3CCS(=O)(=O)CC3)cccc21.CCn1c(C#CCNc2ccc(S(C)(=O)=O)cc2OC)cc2c(NC3CCN(c4ccccn4)CC3)cccc21.CCn1c(C#CCNc2ccc(S(C)(=O)=O)cc2OC)cc2c(NC3CCN(c4ccncc4)CC3)cccc21 |
| InChI | InChI=1S/C31H42N6O3S.2C31H35N5O3S.C30H39N5O5S2.C29H38N4O6S2.C29H38N4O5S2/c1-5-37-25(22-27-28(9-6-10-30(27)37)33-24-13-16-34(2)17-14-24)8-7-15-32-29-12-11-26(23-31(29)40-4)41(38,39)36-20-18-35(3)19-21-36;1-4-36-25(7-6-16-33-29-11-10-26(40(3,37)38)22-31(29)39-2)21-27-28(8-5-9-30(27)36)34-23-14-19-35(20-15-23)24-12-17-32-18-13-24;1-4-36-24(9-8-18-32-28-14-13-25(40(3,37)38)22-30(28)39-2)21-26-27(10-7-11-29(26)36)34-23-15-19-35(20-16-23)31-12-5-6-17-33-31;1-4-35-24(21-26-27(8-5-9-29(26)35)32-23-12-19-41(36,37)20-13-23)7-6-14-31-28-11-10-25(22-30(28)40-3)42(38,39)34-17-15-33(2)16-18-34;1-5-33-23(20-25-26(9-6-10-28(25)33)31-22-13-18-40(34,35)19-14-22)8-7-15-30-27-12-11-24(21-29(27)39-4)41(36,37)32(2)16-17-38-3;1-5-17-32(3)40(36,37)24-12-13-27(29(21-24)38-4)30-16-8-9-23-20-25-26(10-7-11-28(25)33(23)6-2)31-22-14-18-39(34,35)19-15-22/h6,9-12,22-24,32-33H,5,13-21H2,1-4H3;5,8-13,17-18,21-23,33-34H,4,14-16,19-20H2,1-3H3;5-7,10-14,17,21-23,32,34H,4,15-16,18-20H2,1-3H3;5,8-11,21-23,31-32H,4,12-20H2,1-3H3;6,9-12,20-22,30-31H,5,13-19H2,1-4H3;7,10-13,20-22,30-31H,5-6,14-19H2,1-4H3 |
| InChIKey | SFQUOVQJGLMJLQ-UHFFFAOYSA-N |
| XLogP | 24.20 |
| TPSA | 600.75 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 50 |
| Rotatable Bonds | 53 |
| Heavy Atoms | 244 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3497.59 |
| LogP ≤ 5 | 24.20 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 50 |
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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