2Q8
Summary
| Name: | 4-(2,7,7-trimethyl-5-oxo-1,2,3,4,5,6,7,8-octahydro-9H-beta-carbolin-9-yl)benzamide |
| Formula: | C21 H25 N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 351.442 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-(2,7,7-trimethyl-5-oxo-1,2,3,4,5,6,7,8-octahydro-9H-beta-carbolin-9-yl)benzamide |
| OpenEye OEToolkits | 1.7.6 | 4-(2,7,7-trimethyl-5-oxidanylidene-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N)c4ccc(n1c3c(c2c1CN(CC2)C)C(=O)CC(C3)(C)C)cc4 |
| InChI | InChI | 1.03 | InChI=1S/C21H25N3O2/c1-21(2)10-16-19(18(25)11-21)15-8-9-23(3)12-17(15)24(16)14-6-4-13(5-7-14)20(22)26/h4-7H,8-12H2,1-3H3,(H2,22,26) |
| InChIKey | InChI | 1.03 | SMJJAAHWGIEVIU-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCc2c(C1)n(c3CC(C)(C)CC(=O)c23)c4ccc(cc4)C(N)=O |
| SMILES | CACTVS | 3.385 | CN1CCc2c(C1)n(c3CC(C)(C)CC(=O)c23)c4ccc(cc4)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1(Cc2c(c3c(n2c4ccc(cc4)C(=O)N)CN(CC3)C)C(=O)C1)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1(Cc2c(c3c(n2c4ccc(cc4)C(=O)N)CN(CC3)C)C(=O)C1)C |
