2PX
Summary
| Name: | N-{1-[(5-methyl-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide |
| Formula: | C26 H31 N5 O |
| Formal charge: | 0 |
| Formula weight: | 429.557 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{1-[(5-methyl-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-azanyl-3-(1H-indol-3-yl)-N-[1-[(5-methyl-1H-indol-3-yl)methyl]piperidin-4-yl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC3CCN(Cc1cnc2ccc(cc12)C)CC3)C(N)Cc5c4ccccc4nc5 |
| InChI | InChI | 1.03 | InChI=1S/C26H31N5O/c1-17-6-7-25-22(12-17)19(15-29-25)16-31-10-8-20(9-11-31)30-26(32)23(27)13-18-14-28-24-5-3-2-4-21(18)24/h2-7,12,14-15,20,23,28-29H,8-11,13,16,27H2,1H3,(H,30,32)/t23-/m0/s1 |
| InChIKey | InChI | 1.03 | HAGXHOXTZOWANA-QHCPKHFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc2[nH]cc(CN3CCC(CC3)NC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c2c1 |
| SMILES | CACTVS | 3.385 | Cc1ccc2[nH]cc(CN3CCC(CC3)NC(=O)[CH](N)Cc4c[nH]c5ccccc45)c2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1ccc2c(c1)c(c[nH]2)CN3CCC(CC3)NC(=O)[C@H](Cc4c[nH]c5c4cccc5)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1ccc2c(c1)c(c[nH]2)CN3CCC(CC3)NC(=O)C(Cc4c[nH]c5c4cccc5)N |
