A1ARF
Summary
| Name: | (3Z)-3-[(4-{[(2R)-2-methoxypropyl]carbamoyl}-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-3,7-dihydro-2H-indole-5-carboxamide |
| Formula: | C29 H32 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 500.589 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3Z)-3-[(4-{[(2R)-2-methoxypropyl]carbamoyl}-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-3,7-dihydro-2H-indole-5-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (3~{Z})-3-[[4-[[(2~{R})-2-methoxypropyl]carbamoyl]-3,5-dimethyl-1~{H}-pyrrol-2-yl]methylidene]-2-oxidanylidene-~{N}-[(1~{R})-1-phenylethyl]-7~{H}-indole-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(OC)CNC(=O)c1c(C)[NH]c(/C=C2\C(=O)N=C3CC=C(C=C23)C(=O)NC(C)c2ccccc2)c1C |
| InChI | InChI | 1.06 | InChI=1S/C29H32N4O4/c1-16(37-5)15-30-29(36)26-17(2)25(31-19(26)4)14-23-22-13-21(11-12-24(22)33-28(23)35)27(34)32-18(3)20-9-7-6-8-10-20/h6-11,13-14,16,18,31H,12,15H2,1-5H3,(H,30,36)(H,32,34)/b23-14-/t16-,18-/m1/s1 |
| InChIKey | InChI | 1.06 | KCTMKOYMOWPPFA-ZNAXHXMPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@H](C)CNC(=O)c1c(C)[nH]c(/C=C/2C(=O)N=C3CC=C(C=C/23)C(=O)N[C@H](C)c4ccccc4)c1C |
| SMILES | CACTVS | 3.385 | CO[CH](C)CNC(=O)c1c(C)[nH]c(C=C2C(=O)N=C3CC=C(C=C23)C(=O)N[CH](C)c4ccccc4)c1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c([nH]c(c1C(=O)NC[C@@H](C)OC)C)/C=C\2/C3=CC(=CCC3=NC2=O)C(=O)N[C@H](C)c4ccccc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c([nH]c(c1C(=O)NCC(C)OC)C)C=C2C3=CC(=CCC3=NC2=O)C(=O)NC(C)c4ccccc4 |
