U8D
Summary
| Name: | (3-{[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-1H-indol-5-yl]oxy}propyl)phosphonic acid |
| Formula: | C22 H27 N2 O5 P |
| Formal charge: | 0 |
| Formula weight: | 430.434 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3-{[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-1H-indol-5-yl]oxy}propyl)phosphonic acid |
| OpenEye OEToolkits | 1.7.2 | 3-[3-(2-azanyl-2-oxidanylidene-ethyl)-2-ethyl-1-(phenylmethyl)indol-5-yl]oxypropylphosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)CCCOc1cc2c(cc1)n(c(c2CC(=O)N)CC)Cc3ccccc3 |
| InChI | InChI | 1.03 | InChI=1S/C22H27N2O5P/c1-2-20-19(14-22(23)25)18-13-17(29-11-6-12-30(26,27)28)9-10-21(18)24(20)15-16-7-4-3-5-8-16/h3-5,7-10,13H,2,6,11-12,14-15H2,1H3,(H2,23,25)(H2,26,27,28) |
| InChIKey | InChI | 1.03 | OPWQYOUZRHDKBR-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCc1n(Cc2ccccc2)c3ccc(OCCC[P](O)(O)=O)cc3c1CC(N)=O |
| SMILES | CACTVS | 3.370 | CCc1n(Cc2ccccc2)c3ccc(OCCC[P](O)(O)=O)cc3c1CC(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CCc1c(c2cc(ccc2n1Cc3ccccc3)OCCCP(=O)(O)O)CC(=O)N |
| SMILES | OpenEye OEToolkits | 1.7.2 | CCc1c(c2cc(ccc2n1Cc3ccccc3)OCCCP(=O)(O)O)CC(=O)N |
