POO
Summary
| Name: | 3-CYCLOHEXYL-1-(2-{METHYL[(1-METHYLPIPERIDIN-3-YL)METHYL]AMINO}-2-OXOETHYL)-2-PHENYL-1H-INDOLE-6-CARBOXYLIC ACID |
| Formula: | C31 H39 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 501.66 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-cyclohexyl-1-[2-(methyl{[(3R)-1-methylpiperidin-3-yl]methyl}amino)-2-oxoethyl]-2-phenyl-1H-indole-6-carboxylic acid |
| OpenEye OEToolkits | 1.5.0 | 3-cyclohexyl-1-[2-[methyl-[[(1S,3R)-1-methylpiperidin-3-yl]methyl]amino]-2-oxo-ethyl]-2-phenyl-indole-6-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)c1ccc3c(c1)n(c(c2ccccc2)c3C4CCCCC4)CC(=O)N(CC5CCCN(C)C5)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CN1CCC[C@H](C1)CN(C)C(=O)Cn2c3cc(ccc3c(C4CCCCC4)c2c5ccccc5)C(O)=O |
| SMILES | CACTVS | 3.341 | CN1CCC[CH](C1)CN(C)C(=O)Cn2c3cc(ccc3c(C4CCCCC4)c2c5ccccc5)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[N@]1CCC[C@H](C1)CN(C)C(=O)Cn2c3cc(ccc3c(c2c4ccccc4)C5CCCCC5)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CN1CCCC(C1)CN(C)C(=O)Cn2c3cc(ccc3c(c2c4ccccc4)C5CCCCC5)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C31H39N3O3/c1-32-17-9-10-22(19-32)20-33(2)28(35)21-34-27-18-25(31(36)37)15-16-26(27)29(23-11-5-3-6-12-23)30(34)24-13-7-4-8-14-24/h4,7-8,13-16,18,22-23H,3,5-6,9-12,17,19-21H2,1-2H3,(H,36,37)/t22-/m1/s1 |
| InChIKey | InChI | 1.03 | AWVLDLUQVKNAMT-JOCHJYFZSA-N |
