A1AU3
Summary
| Name: | 1-[(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-methoxyethan-1-one |
| Formula: | C15 H16 Cl2 N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 327.206 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-methoxyethan-1-one |
| OpenEye OEToolkits | 2.0.7 | 1-[(1~{S})-6,7-bis(chloranyl)-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxy-ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | COCC(=O)N1CCc2[NH]c3c(Cl)c(Cl)ccc3c2C1C |
| InChI | InChI | 1.06 | InChI=1S/C15H16Cl2N2O2/c1-8-13-9-3-4-10(16)14(17)15(9)18-11(13)5-6-19(8)12(20)7-21-2/h3-4,8,18H,5-7H2,1-2H3/t8-/m0/s1 |
| InChIKey | InChI | 1.06 | DWCKYKBOPOOIPJ-QMMMGPOBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COCC(=O)N1CCc2[nH]c3c(Cl)c(Cl)ccc3c2[C@@H]1C |
| SMILES | CACTVS | 3.385 | COCC(=O)N1CCc2[nH]c3c(Cl)c(Cl)ccc3c2[CH]1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1c2c3ccc(c(c3[nH]c2CCN1C(=O)COC)Cl)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1c2c3ccc(c(c3[nH]c2CCN1C(=O)COC)Cl)Cl |
