MHC
Summary
| Name: | 3-MERCAPTO-1-(1,3,4,9-TETRAHYDRO-B-CARBOLIN-2-YL)-PROPAN-1-ONE |
| Formula: | C14 H16 N2 O S |
| Formal charge: | 0 |
| Formula weight: | 260.355 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-oxo-3-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)propane-1-thiol |
| OpenEye OEToolkits | 1.5.0 | 3-sulfanyl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N3CCc2c1ccccc1nc2C3)CCS |
| SMILES_CANONICAL | CACTVS | 3.341 | SCCC(=O)N1CCc2c(C1)[nH]c3ccccc23 |
| SMILES | CACTVS | 3.341 | SCCC(=O)N1CCc2c(C1)[nH]c3ccccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)c3c([nH]2)CN(CC3)C(=O)CCS |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)c3c([nH]2)CN(CC3)C(=O)CCS |
| InChI | InChI | 1.03 | InChI=1S/C14H16N2OS/c17-14(6-8-18)16-7-5-11-10-3-1-2-4-12(10)15-13(11)9-16/h1-4,15,18H,5-9H2 |
| InChIKey | InChI | 1.03 | UGWLHSPOMCORRH-UHFFFAOYSA-N |
