IIB
Summary
| Name: | 1-{[5-(5-CHLORO-2-THIENYL)ISOXAZOL-3-YL]METHYL}-3-CYANO-N-(1-ISOPROPYLPIPERIDIN-4-YL)-7-METHYL-1H-INDOLE-2-CARBOXAMIDE |
| Synonyms: | 1-[5-(5-CHLORO-THIOPHEN-2-YL)-ISOXAZOL-3-YLMETHYL]-3-CYANO-7-METHYL-1H-INDOLE-2-CARBOXYLIC ACID (1-ISOPROPYL-PIPERIDIN-4-YL)-AMIDE |
| Formula: | C27 H28 Cl N5 O2 S |
| Formal charge: | 0 |
| Formula weight: | 522.062 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 1-{[5-(5-chlorothiophen-2-yl)isoxazol-3-yl]methyl}-3-cyano-7-methyl-N-[1-(1-methylethyl)piperidin-4-yl]-1H-indole-2-carboxamide |
| OpenEye OEToolkits | 1.5.0 | 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-cyano-7-methyl-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Clc5sc(c1onc(c1)Cn4c2c(cccc2c(C#N)c4C(=O)NC3CCN(C(C)C)CC3)C)cc5 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)N1CCC(CC1)NC(=O)c2n(Cc3cc(on3)c4sc(Cl)cc4)c5c(C)cccc5c2C#N |
| SMILES | CACTVS | 3.341 | CC(C)N1CCC(CC1)NC(=O)c2n(Cc3cc(on3)c4sc(Cl)cc4)c5c(C)cccc5c2C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1cccc2c1n(c(c2C#N)C(=O)NC3CCN(CC3)C(C)C)Cc4cc(on4)c5ccc(s5)Cl |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1cccc2c1n(c(c2C#N)C(=O)NC3CCN(CC3)C(C)C)Cc4cc(on4)c5ccc(s5)Cl |
| InChI | InChI | 1.03 | InChI=1S/C27H28ClN5O2S/c1-16(2)32-11-9-18(10-12-32)30-27(34)26-21(14-29)20-6-4-5-17(3)25(20)33(26)15-19-13-22(35-31-19)23-7-8-24(28)36-23/h4-8,13,16,18H,9-12,15H2,1-3H3,(H,30,34) |
| InChIKey | InChI | 1.03 | MCLVKEPZVPUETD-UHFFFAOYSA-N |
