6IN
Summary
| Name: | 4-(1-BENZYL-3-CARBAMOYLMETHYL-2-METHYL-1H-INDOL-5-YLOXY)-BUTYRIC ACID |
| Formula: | C22 H24 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 380.437 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 4-{[3-(2-amino-2-oxoethyl)-1-benzyl-2-methyl-1H-indol-5-yl]oxy}butanoic acid |
| OpenEye OEToolkits | 1.5.0 | 4-[3-(2-amino-2-oxo-ethyl)-2-methyl-1-(phenylmethyl)indol-5-yl]oxybutanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)CCCOc1cc2c(cc1)n(c(c2CC(=O)N)C)Cc3ccccc3 |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1n(Cc2ccccc2)c3ccc(OCCCC(O)=O)cc3c1CC(N)=O |
| SMILES | CACTVS | 3.341 | Cc1n(Cc2ccccc2)c3ccc(OCCCC(O)=O)cc3c1CC(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(c2cc(ccc2n1Cc3ccccc3)OCCCC(=O)O)CC(=O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(c2cc(ccc2n1Cc3ccccc3)OCCCC(=O)O)CC(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C22H24N2O4/c1-15-18(13-21(23)25)19-12-17(28-11-5-8-22(26)27)9-10-20(19)24(15)14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H2,23,25)(H,26,27) |
| InChIKey | InChI | 1.03 | STENXUCYNKOBHJ-UHFFFAOYSA-N |
