1. Primary Information
| English name: | (R)-3-(7-Cyano-5-(2-((2-(2-(2,2,2-trifluoroethoxy)phenoxy)ethyl)amino)propyl)indolin-1-yl)propyl benzoate oxalate |
| CAS No.: | 885340-12-5 |
| Molecular formula: | C34H36F3N3O8 |
| Molecular weight: | 671.7 g/mol |
| SMILES: | CC(CC1=CC2=C(C(=C1)C#N)N(CC2)CCCOC(=O)C3=CC=CC=C3)NCCOC4=CC=CC=C4OCC(F)(F)F.C(=O)(C(=O)O)O |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 100mg | 98% | 1184 | 2-8℃ | in stock | - |
| Kehua Intelligence | 250mg | 98% | 2320 | 2-8℃ | in stock | - |
| Kehua Intelligence | 1g | 98% | 4080 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-[7-cyano-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate;oxalic acid
4.2 InChI
InChI=1S/C32H34F3N3O4.C2H2O4/c1-23(37-13-17-40-28-10-5-6-11-29(28)42-22-32(33,34)35)18-24-19-26-12-15-38(30(26)27(20-24)21-36)14-7-16-41-31(39)25-8-3-2-4-9-25;3-1(4)2(5)6/h2-6,8-11,19-20,23,37H,7,12-18,22H2,1H3;(H,3,4)(H,5,6)/t23-;/m1./s1
4.3 InChIKey
BAYQIJBUNUHEKS-GNAFDRTKSA-N
4.4 Canonical SMILES
CC(CC1=CC2=C(C(=C1)C#N)N(CC2)CCCOC(=O)C3=CC=CC=C3)NCCOC4=CC=CC=C4OCC(F)(F)F.C(=O)(C(=O)O)O
4.5 Isomeric SMILES
C[C@H](CC1=CC2=C(C(=C1)C#N)N(CC2)CCCOC(=O)C3=CC=CC=C3)NCCOC4=CC=CC=C4OCC(F)(F)F.C(=O)(C(=O)O)O
