YJ1
Summary
| Name: | N-[(1r,4r)-4-(beta-alanylamino)cyclohexyl]-7-methyl-1H-indole-2-carboxamide |
| Formula: | C19 H26 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 342.435 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(1r,4r)-4-(beta-alanylamino)cyclohexyl]-7-methyl-1H-indole-2-carboxamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[4-(3-azanylpropanoylamino)cyclohexyl]-7-methyl-1~{H}-indole-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NCCC(=O)NC1CCC(CC1)NC(=O)c1cc2cccc(C)c2[NH]1 |
| InChI | InChI | 1.03 | InChI=1S/C19H26N4O2/c1-12-3-2-4-13-11-16(23-18(12)13)19(25)22-15-7-5-14(6-8-15)21-17(24)9-10-20/h2-4,11,14-15,23H,5-10,20H2,1H3,(H,21,24)(H,22,25)/t14-,15- |
| InChIKey | InChI | 1.03 | AEUGFQSECICIPH-SHTZXODSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cccc2cc([nH]c12)C(=O)N[C@H]3CC[C@@H](CC3)NC(=O)CCN |
| SMILES | CACTVS | 3.385 | Cc1cccc2cc([nH]c12)C(=O)N[CH]3CC[CH](CC3)NC(=O)CCN |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cccc2c1[nH]c(c2)C(=O)NC3CCC(CC3)NC(=O)CCN |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cccc2c1[nH]c(c2)C(=O)NC3CCC(CC3)NC(=O)CCN |
