IPX
Summary
| Name: | 4-[(1R,2R)-2-{[(5-fluoro-1H-indol-2-yl)carbonyl]amino}-2,3-dihydro-1H-inden-1-yl]butanoic acid |
| Formula: | C22 H21 F N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 380.412 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-[(1R,2R)-2-{[(5-fluoro-1H-indol-2-yl)carbonyl]amino}-2,3-dihydro-1H-inden-1-yl]butanoic acid |
| OpenEye OEToolkits | 1.7.0 | 4-[(1R,2R)-2-[(5-fluoro-1H-indol-2-yl)carbonylamino]-2,3-dihydro-1H-inden-1-yl]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCCC4c1ccccc1CC4NC(=O)c3cc2cc(F)ccc2n3 |
| SMILES_CANONICAL | CACTVS | 3.370 | OC(=O)CCC[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3[nH]c4ccc(F)cc4c3 |
| SMILES | CACTVS | 3.370 | OC(=O)CCC[CH]1[CH](Cc2ccccc12)NC(=O)c3[nH]c4ccc(F)cc4c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1ccc2c(c1)C[C@H]([C@@H]2CCCC(=O)O)NC(=O)c3cc4cc(ccc4[nH]3)F |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1ccc2c(c1)CC(C2CCCC(=O)O)NC(=O)c3cc4cc(ccc4[nH]3)F |
| InChI | InChI | 1.03 | InChI=1S/C22H21FN2O3/c23-15-8-9-18-14(10-15)12-20(24-18)22(28)25-19-11-13-4-1-2-5-16(13)17(19)6-3-7-21(26)27/h1-2,4-5,8-10,12,17,19,24H,3,6-7,11H2,(H,25,28)(H,26,27)/t17-,19-/m1/s1 |
| InChIKey | InChI | 1.03 | DLZZNQTXKPJOKN-IEBWSBKVSA-N |
