1VS
Summary
| Name: | N-ethyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4-phenylthiophene-3-carboxamide |
| Formula: | C25 H26 N4 O2 S |
| Formal charge: | 0 |
| Formula weight: | 446.565 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-ethyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4-phenylthiophene-3-carboxamide |
| OpenEye OEToolkits | 1.7.6 | N-ethyl-2-[2-[2-(1H-indol-3-yl)ethylamino]ethanoylamino]-4-phenyl-thiophene-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Nc2scc(c1ccccc1)c2C(=O)NCC)CNCCc4c3ccccc3nc4 |
| InChI | InChI | 1.03 | InChI=1S/C25H26N4O2S/c1-2-27-24(31)23-20(17-8-4-3-5-9-17)16-32-25(23)29-22(30)15-26-13-12-18-14-28-21-11-7-6-10-19(18)21/h3-11,14,16,26,28H,2,12-13,15H2,1H3,(H,27,31)(H,29,30) |
| InChIKey | InChI | 1.03 | HRASOFWPPHBISO-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCNC(=O)c1c(NC(=O)CNCCc2c[nH]c3ccccc23)scc1c4ccccc4 |
| SMILES | CACTVS | 3.385 | CCNC(=O)c1c(NC(=O)CNCCc2c[nH]c3ccccc23)scc1c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCNC(=O)c1c(csc1NC(=O)CNCCc2c[nH]c3c2cccc3)c4ccccc4 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCNC(=O)c1c(csc1NC(=O)CNCCc2c[nH]c3c2cccc3)c4ccccc4 |
