IXY
Summary
| Name: | N-benzyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide |
| Formula: | C28 H30 N4 O2 S |
| Formal charge: | 0 |
| Formula weight: | 486.628 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-benzyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide |
| OpenEye OEToolkits | 1.7.6 | 2-[2-[2-(1H-indol-3-yl)ethylamino]ethanoylamino]-N-(phenylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(c1c4c(sc1NC(=O)CNCCc3c2ccccc2nc3)CCCC4)NCc5ccccc5 |
| InChI | InChI | 1.03 | InChI=1S/C28H30N4O2S/c33-25(18-29-15-14-20-17-30-23-12-6-4-10-21(20)23)32-28-26(22-11-5-7-13-24(22)35-28)27(34)31-16-19-8-2-1-3-9-19/h1-4,6,8-10,12,17,29-30H,5,7,11,13-16,18H2,(H,31,34)(H,32,33) |
| InChIKey | InChI | 1.03 | XGJXJNNCXIECFE-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C(CNCCc1c[nH]c2ccccc12)Nc3sc4CCCCc4c3C(=O)NCc5ccccc5 |
| SMILES | CACTVS | 3.385 | O=C(CNCCc1c[nH]c2ccccc12)Nc3sc4CCCCc4c3C(=O)NCc5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CNC(=O)c2c3c(sc2NC(=O)CNCCc4c[nH]c5c4cccc5)CCCC3 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CNC(=O)c2c3c(sc2NC(=O)CNCCc4c[nH]c5c4cccc5)CCCC3 |
