WC1
Summary
| Name: | (2-{2-[(2S)-3-methylbutan-2-yl]-5-phenyl-1H-indol-3-yl}ethane-1,1-diyl)bis(phosphonic acid) |
| Formula: | C21 H27 N O6 P2 |
| Formal charge: | 0 |
| Formula weight: | 451.39 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2-{2-[(2S)-3-methylbutan-2-yl]-5-phenyl-1H-indol-3-yl}ethane-1,1-diyl)bis(phosphonic acid) |
| OpenEye OEToolkits | 1.7.6 | [2-[2-[(2S)-3-methylbutan-2-yl]-5-phenyl-1H-indol-3-yl]-1-phosphono-ethyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)C(P(=O)(O)O)Cc2c1cc(ccc1nc2C(C)C(C)C)c3ccccc3 |
| InChI | InChI | 1.03 | InChI=1S/C21H27NO6P2/c1-13(2)14(3)21-18(12-20(29(23,24)25)30(26,27)28)17-11-16(9-10-19(17)22-21)15-7-5-4-6-8-15/h4-11,13-14,20,22H,12H2,1-3H3,(H2,23,24,25)(H2,26,27,28)/t14-/m0/s1 |
| InChIKey | InChI | 1.03 | PCZFJEHMSDBRJQ-AWEZNQCLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](C)c1[nH]c2ccc(cc2c1CC([P](O)(O)=O)[P](O)(O)=O)c3ccccc3 |
| SMILES | CACTVS | 3.385 | CC(C)[CH](C)c1[nH]c2ccc(cc2c1CC([P](O)(O)=O)[P](O)(O)=O)c3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H](c1c(c2cc(ccc2[nH]1)c3ccccc3)CC(P(=O)(O)O)P(=O)(O)O)C(C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)C(C)c1c(c2cc(ccc2[nH]1)c3ccccc3)CC(P(=O)(O)O)P(=O)(O)O |
