A1AKR
Summary
| Name: | 3-[4-(cyclopropylcarbamamido)benzamido]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid |
| Formula: | C20 H19 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 393.396 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[4-(cyclopropylcarbamamido)benzamido]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 3-[[4-(cyclopropylcarbamoylamino)phenyl]carbonylamino]-1-methyl-pyrrolo[2,3-b]pyridine-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC1CC1)Nc1ccc(cc1)C(=O)Nc1c2cccnc2n(C)c1C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C20H19N5O4/c1-25-16(19(27)28)15(14-3-2-10-21-17(14)25)24-18(26)11-4-6-12(7-5-11)22-20(29)23-13-8-9-13/h2-7,10,13H,8-9H2,1H3,(H,24,26)(H,27,28)(H2,22,23,29) |
| InChIKey | InChI | 1.06 | KIFMKXWFBOXZHD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1c2ncccc2c(NC(=O)c3ccc(NC(=O)NC4CC4)cc3)c1C(O)=O |
| SMILES | CACTVS | 3.385 | Cn1c2ncccc2c(NC(=O)c3ccc(NC(=O)NC4CC4)cc3)c1C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1c(c(c2c1nccc2)NC(=O)c3ccc(cc3)NC(=O)NC4CC4)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1c(c(c2c1nccc2)NC(=O)c3ccc(cc3)NC(=O)NC4CC4)C(=O)O |
