T9C
Summary
| Name: | (S)-4'-hydroxy-3'-(6-methyl-2-oxo-3-(1H-pyrazol-4-yl)indolin-3-yl)-[1,1'-biphenyl]-2,4-dicarboxylic acid |
| Synonyms: | 4-[3-[(3S)-6-methyl-2-oxidanylidene-3-(1H-pyrazol-4-yl)-1H-indol-3-yl]-4-oxidanyl-phenyl]benzene-1,3-dicarboxylic acid |
| Formula: | C26 H19 N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 469.446 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[3-[(3~{S})-6-methyl-2-oxidanylidene-3-(1~{H}-pyrazol-4-yl)-1~{H}-indol-3-yl]-4-oxidanyl-phenyl]benzene-1,3-dicarboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C26H19N3O6/c1-13-2-6-19-21(8-13)29-25(35)26(19,16-11-27-28-12-16)20-10-14(4-7-22(20)30)17-5-3-15(23(31)32)9-18(17)24(33)34/h2-12,30H,1H3,(H,27,28)(H,29,35)(H,31,32)(H,33,34)/t26-/m1/s1 |
| InChIKey | InChI | 1.06 | QNQTUANCNUSMBX-AREMUKBSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc2c(NC(=O)[C@@]2(c3c[nH]nc3)c4cc(ccc4O)c5ccc(cc5C(O)=O)C(O)=O)c1 |
| SMILES | CACTVS | 3.385 | Cc1ccc2c(NC(=O)[C]2(c3c[nH]nc3)c4cc(ccc4O)c5ccc(cc5C(O)=O)C(O)=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc2c(c1)NC(=O)[C@]2(c3cc(ccc3O)c4ccc(cc4C(=O)O)C(=O)O)c5c[nH]nc5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc2c(c1)NC(=O)C2(c3cc(ccc3O)c4ccc(cc4C(=O)O)C(=O)O)c5c[nH]nc5 |
