F8J
Summary
| Name: | 2-{6-({[2-(1H-indol-3-yl)ethyl]carbamothioyl}amino)-3-[(4-methylpiperazin-1-yl)methyl]-1H-indol-1-yl}-N-(propan-2-yl)acetamide |
| Formula: | C30 H39 N7 O S |
| Formal charge: | 0 |
| Formula weight: | 545.742 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{6-({[2-(1H-indol-3-yl)ethyl]carbamothioyl}amino)-3-[(4-methylpiperazin-1-yl)methyl]-1H-indol-1-yl}-N-(propan-2-yl)acetamide |
| OpenEye OEToolkits | 2.0.6 | 2-[6-[2-(1~{H}-indol-3-yl)ethylcarbamothioylamino]-3-[(4-methylpiperazin-1-yl)methyl]indol-1-yl]-~{N}-propan-2-yl-ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n1(c3cc(ccc3c(c1)CN2CCN(C)CC2)NC(=S)NCCc4cnc5ccccc45)CC(=O)NC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C30H39N7OS/c1-21(2)33-29(38)20-37-19-23(18-36-14-12-35(3)13-15-36)26-9-8-24(16-28(26)37)34-30(39)31-11-10-22-17-32-27-7-5-4-6-25(22)27/h4-9,16-17,19,21,32H,10-15,18,20H2,1-3H3,(H,33,38)(H2,31,34,39) |
| InChIKey | InChI | 1.03 | DCSGGGDRUYCRAM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)NC(=O)Cn1cc(CN2CCN(C)CC2)c3ccc(NC(=S)NCCc4c[nH]c5ccccc45)cc13 |
| SMILES | CACTVS | 3.385 | CC(C)NC(=O)Cn1cc(CN2CCN(C)CC2)c3ccc(NC(=S)NCCc4c[nH]c5ccccc45)cc13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)NC(=O)Cn1cc(c2c1cc(cc2)NC(=S)NCCc3c[nH]c4c3cccc4)CN5CCN(CC5)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)NC(=O)Cn1cc(c2c1cc(cc2)NC(=S)NCCc3c[nH]c4c3cccc4)CN5CCN(CC5)C |
