A1ETD
Summary
| Name: | (2S)-2-butyl-6,7-bis(chloranyl)-2-cyclopentyl-5-[3-(1H-1,2,3,4-tetrazol-5-yl)propoxy]-3H-inden-1-one |
| Formula: | C22 H28 Cl2 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 451.389 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-butyl-6,7-bis(chloranyl)-2-cyclopentyl-5-[3-(1~{H}-1,2,3,4-tetrazol-5-yl)propoxy]-3~{H}-inden-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H28Cl2N4O2/c1-2-3-10-22(15-7-4-5-8-15)13-14-12-16(19(23)20(24)18(14)21(22)29)30-11-6-9-17-25-27-28-26-17/h12,15H,2-11,13H2,1H3,(H,25,26,27,28)/t22-/m0/s1 |
| InChIKey | InChI | 1.06 | ZGKIUQSJMFBDGB-QFIPXVFZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCC[C@]1(Cc2cc(OCCCc3[nH]nnn3)c(Cl)c(Cl)c2C1=O)C4CCCC4 |
| SMILES | CACTVS | 3.385 | CCCC[C]1(Cc2cc(OCCCc3[nH]nnn3)c(Cl)c(Cl)c2C1=O)C4CCCC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCC[C@]1(Cc2cc(c(c(c2C1=O)Cl)Cl)OCCCc3[nH]nnn3)C4CCCC4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCC1(Cc2cc(c(c(c2C1=O)Cl)Cl)OCCCc3[nH]nnn3)C4CCCC4 |
