A1A03
Summary
| Name: | ethyl {4-[(2-oxopyrrolidin-1-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl}carbamate |
| Formula: | C17 H18 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 354.363 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | ethyl {4-[(2-oxopyrrolidin-1-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl}carbamate |
| OpenEye OEToolkits | 3.1.0.0 | ethyl ~{N}-[4-[(2-oxidanylidenepyrrolidin-1-yl)amino]-9~{H}-pyrimido[4,5-b]indol-8-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OCC)Nc1cccc2c3c(ncnc3[NH]c21)NN1CCCC1=O |
| InChI | InChI | 1.06 | InChI=1S/C17H18N6O3/c1-2-26-17(25)20-11-6-3-5-10-13-15(21-14(10)11)18-9-19-16(13)22-23-8-4-7-12(23)24/h3,5-6,9H,2,4,7-8H2,1H3,(H,20,25)(H2,18,19,21,22) |
| InChIKey | InChI | 1.06 | DTTQNQUZFTVYFL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOC(=O)Nc1cccc2c1[nH]c3ncnc(NN4CCCC4=O)c23 |
| SMILES | CACTVS | 3.385 | CCOC(=O)Nc1cccc2c1[nH]c3ncnc(NN4CCCC4=O)c23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCOC(=O)Nc1cccc2c1[nH]c3c2c(ncn3)NN4CCCC4=O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCOC(=O)Nc1cccc2c1[nH]c3c2c(ncn3)NN4CCCC4=O |
