ENS
Summary
| Name: | methyl (2Z)-3-[(3-chloro-1H-indol-7-yl)amino]-2-cyano-3-{[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino}acrylate |
| Synonyms: | methyl (2Z)-3-[(3-chloro-1H-indol-7-yl)amino]-2-cyano-3-{[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino}prop-2-e noate |
| Formula: | C25 H29 Cl N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 512.989 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | methyl (2Z)-3-[(3-chloro-1H-indol-7-yl)amino]-2-cyano-3-{[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino}prop-2-enoate |
| OpenEye OEToolkits | 1.5.0 | methyl 3-[(3-chloro-1H-indol-7-yl)amino]-2-cyano-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-yl-ethyl)azepan-3-yl]amino]prop-2-enoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | N#C/C(C(=O)OC)=C(\NC2C(=O)N(CC(=O)N1CCCC1)CCCC2)Nc3cccc4c3ncc4Cl |
| SMILES_CANONICAL | CACTVS | 3.341 | COC(=O)C(/C#N)=C(N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)\Nc3cccc4c(Cl)c[nH]c34 |
| SMILES | CACTVS | 3.341 | COC(=O)C(C#N)=C(N[CH]1CCCCN(CC(=O)N2CCCC2)C1=O)Nc3cccc4c(Cl)c[nH]c34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COC(=O)C(=C(Nc1cccc2c1[nH]cc2Cl)N[C@H]3CCCCN(C3=O)CC(=O)N4CCCC4)C#N |
| SMILES | OpenEye OEToolkits | 1.5.0 | COC(=O)C(=C(Nc1cccc2c1[nH]cc2Cl)NC3CCCCN(C3=O)CC(=O)N4CCCC4)C#N |
| InChI | InChI | 1.03 | InChI=1S/C25H29ClN6O4/c1-36-25(35)17(13-27)23(29-19-9-6-7-16-18(26)14-28-22(16)19)30-20-8-2-3-12-32(24(20)34)15-21(33)31-10-4-5-11-31/h6-7,9,14,20,28-30H,2-5,8,10-12,15H2,1H3/b23-17+/t20-/m0/s1 |
| InChIKey | InChI | 1.03 | QDGDCWKBZPDHTQ-UZXYXVAJSA-N |
