XLZ
Summary
| Name: | 7-[(1~{S})-1-[4-(3-azanylpropyl)-1,2,3-triazol-1-yl]ethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid |
| Formula: | C24 H26 Cl N5 O4 S |
| Formal charge: | 0 |
| Formula weight: | 516.012 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 7-[(1~{S})-1-[4-(3-azanylpropyl)-1,2,3-triazol-1-yl]ethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C24H26ClN5O4S/c1-14(30-12-17(28-29-30)5-4-10-26)18-6-3-7-19-21(23(24(31)32)27-22(18)19)15-8-9-16(20(25)11-15)13-35(2,33)34/h3,6-9,11-12,14,27H,4-5,10,13,26H2,1-2H3,(H,31,32)/t14-/m0/s1 |
| InChIKey | InChI | 1.06 | KDTZTJQZIZYAAU-AWEZNQCLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](n1cc(CCCN)nn1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(Cl)c4 |
| SMILES | CACTVS | 3.385 | C[CH](n1cc(CCCN)nn1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(Cl)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)Cl)CS(=O)(=O)C)C(=O)O)n4cc(nn4)CCCN |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)Cl)CS(=O)(=O)C)C(=O)O)n4cc(nn4)CCCN |
