A1I45
Summary
| Name: | 5-oxidanyl-2-(phenylmethyl)-1,9-dihydropyrimido[4,5-b]indol-4-one |
| Formula: | C17 H13 N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 291.304 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 5-oxidanyl-2-(phenylmethyl)-1,9-dihydropyrimido[4,5-b]indol-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C17H13N3O2/c21-12-8-4-7-11-14(12)15-16(18-11)19-13(20-17(15)22)9-10-5-2-1-3-6-10/h1-8,21H,9H2,(H2,18,19,20,22) |
| InChIKey | InChI | 1.06 | HYNXJMDEJSMHIV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1cccc2[nH]c3NC(=NC(=O)c3c12)Cc4ccccc4 |
| SMILES | CACTVS | 3.385 | Oc1cccc2[nH]c3NC(=NC(=O)c3c12)Cc4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CC2=NC(=O)c3c4c(cccc4O)[nH]c3N2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CC2=NC(=O)c3c4c(cccc4O)[nH]c3N2 |
