J3E
Summary
| Name: | 7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid |
| Formula: | C27 H25 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 439.506 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H25N3O3/c1-16-24(17(2)30-29-16)22-12-6-11-20-21(26(27(31)32)28-25(20)22)13-7-15-33-23-14-5-9-18-8-3-4-10-19(18)23/h3-6,8-12,14,28H,7,13,15H2,1-2H3,(H,29,30)(H,31,32) |
| InChIKey | InChI | 1.03 | MXUJPYKOCHOAAY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1[nH]nc(C)c1c2cccc3c(CCCOc4cccc5ccccc45)c([nH]c23)C(O)=O |
| SMILES | CACTVS | 3.385 | Cc1[nH]nc(C)c1c2cccc3c(CCCOc4cccc5ccccc45)c([nH]c23)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c(c(n[nH]1)C)c2cccc3c2[nH]c(c3CCCOc4cccc5c4cccc5)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(c(n[nH]1)C)c2cccc3c2[nH]c(c3CCCOc4cccc5c4cccc5)C(=O)O |
