K40
Summary
| Name: | 5,8-dichloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-one |
| Formula: | C11 H8 Cl2 N2 O |
| Formal charge: | 0 |
| Formula weight: | 255.1 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5,8-dichloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-one |
| OpenEye OEToolkits | 2.0.7 | 5,8-bis(chloranyl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NCCc2c1[NH]c1c(Cl)ccc(Cl)c12 |
| InChI | InChI | 1.03 | InChI=1S/C11H8Cl2N2O/c12-6-1-2-7(13)10-8(6)5-3-4-14-11(16)9(5)15-10/h1-2,15H,3-4H2,(H,14,16) |
| InChIKey | InChI | 1.03 | VJUGVVOGVWAGRV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1ccc(Cl)c2c3CCNC(=O)c3[nH]c12 |
| SMILES | CACTVS | 3.385 | Clc1ccc(Cl)c2c3CCNC(=O)c3[nH]c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c2c(c1Cl)c3c([nH]2)C(=O)NCC3)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c2c(c1Cl)c3c([nH]2)C(=O)NCC3)Cl |
