EBY
Summary
| Name: | N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-5-methyl-L-tryptophanamide |
| Formula: | C26 H30 Cl N5 O |
| Formal charge: | 0 |
| Formula weight: | 464.002 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-5-methyl-L-tryptophanamide |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-2-azanyl-~{N}-[1-[(5-chloranyl-1~{H}-indol-3-yl)methyl]piperidin-4-yl]-3-(5-methyl-1~{H}-indol-3-yl)propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NC(Cc2cnc1ccc(C)cc12)C(=O)NC5CCN(Cc4cnc3ccc(cc34)Cl)CC5 |
| InChI | InChI | 1.03 | InChI=1S/C26H30ClN5O/c1-16-2-4-24-21(10-16)17(13-29-24)11-23(28)26(33)31-20-6-8-32(9-7-20)15-18-14-30-25-5-3-19(27)12-22(18)25/h2-5,10,12-14,20,23,29-30H,6-9,11,15,28H2,1H3,(H,31,33)/t23-/m0/s1 |
| InChIKey | InChI | 1.03 | ORZWUMKDZDLNTJ-QHCPKHFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc2[nH]cc(C[C@H](N)C(=O)NC3CCN(CC3)Cc4c[nH]c5ccc(Cl)cc45)c2c1 |
| SMILES | CACTVS | 3.385 | Cc1ccc2[nH]cc(C[CH](N)C(=O)NC3CCN(CC3)Cc4c[nH]c5ccc(Cl)cc45)c2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)NC3CCN(CC3)Cc4c[nH]c5c4cc(cc5)Cl)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1ccc2c(c1)c(c[nH]2)CC(C(=O)NC3CCN(CC3)Cc4c[nH]c5c4cc(cc5)Cl)N |
