8IN
Summary
| Name: | [3-(1-BENZYL-3-CARBAMOYLMETHYL-2-METHYL-1H-INDOL-5-YLOXY)-PROPYL-]-PHOSPHONIC ACID |
| Formula: | C21 H25 N2 O5 P |
| Formal charge: | 0 |
| Formula weight: | 416.407 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3-{[3-(2-amino-2-oxoethyl)-1-benzyl-2-methyl-1H-indol-5-yl]oxy}propyl)phosphonic acid |
| OpenEye OEToolkits | 1.5.0 | 3-[3-(2-amino-2-oxo-ethyl)-2-methyl-1-(phenylmethyl)indol-5-yl]oxypropylphosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)CCCOc1cc2c(cc1)n(c(c2CC(=O)N)C)Cc3ccccc3 |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1n(Cc2ccccc2)c3ccc(OCCC[P](O)(O)=O)cc3c1CC(N)=O |
| SMILES | CACTVS | 3.341 | Cc1n(Cc2ccccc2)c3ccc(OCCC[P](O)(O)=O)cc3c1CC(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(c2cc(ccc2n1Cc3ccccc3)OCCCP(=O)(O)O)CC(=O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(c2cc(ccc2n1Cc3ccccc3)OCCCP(=O)(O)O)CC(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C21H25N2O5P/c1-15-18(13-21(22)24)19-12-17(28-10-5-11-29(25,26)27)8-9-20(19)23(15)14-16-6-3-2-4-7-16/h2-4,6-9,12H,5,10-11,13-14H2,1H3,(H2,22,24)(H2,25,26,27) |
| InChIKey | InChI | 1.03 | AQEYCNKFBRLUOT-UHFFFAOYSA-N |
