DLJ
Summary
| Name: | 2-[(S)-(2-chlorophenyl){2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy}methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid |
| Formula: | C22 H24 Cl N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 413.897 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(S)-(2-chlorophenyl){2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy}methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid |
| OpenEye OEToolkits | 2.0.6 | 2-[(~{S})-(2-chlorophenyl)-[2-[(2~{R})-1-methylpyrrolidin-2-yl]ethoxy]methyl]-1~{H}-pyrrolo[3,2-b]pyridine-7-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(OC(c1c(cccc1)Cl)c2cc3c(n2)c(C(=O)O)ccn3)CC4CCCN4C |
| InChI | InChI | 1.03 | InChI=1S/C22H24ClN3O3/c1-26-11-4-5-14(26)9-12-29-21(15-6-2-3-7-17(15)23)19-13-18-20(25-19)16(22(27)28)8-10-24-18/h2-3,6-8,10,13-14,21,25H,4-5,9,11-12H2,1H3,(H,27,28)/t14-,21+/m1/s1 |
| InChIKey | InChI | 1.03 | FLCRYTPTFPDXRU-SZNDQCEHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCC[C@@H]1CCO[C@H](c2[nH]c3c(c2)nccc3C(O)=O)c4ccccc4Cl |
| SMILES | CACTVS | 3.385 | CN1CCC[CH]1CCO[CH](c2[nH]c3c(c2)nccc3C(O)=O)c4ccccc4Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN1CCC[C@@H]1CCO[C@@H](c2ccccc2Cl)c3cc4c([nH]3)c(ccn4)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CN1CCCC1CCOC(c2ccccc2Cl)c3cc4c([nH]3)c(ccn4)C(=O)O |
