2WT
Summary
| Name: | 2-[3-({4-[(1,3-benzodioxol-5-ylmethyl)amino]-4-oxobutanoyl}amino)phenyl]-6-hydroxy-3-iodo-1-methyl-1H-indole-5-carboxylic acid |
| Formula: | C28 H24 I N3 O7 |
| Formal charge: | 0 |
| Formula weight: | 641.411 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[3-({4-[(1,3-benzodioxol-5-ylmethyl)amino]-4-oxobutanoyl}amino)phenyl]-6-hydroxy-3-iodo-1-methyl-1H-indole-5-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | 2-[3-[[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxidanylidene-butanoyl]amino]phenyl]-3-iodanyl-1-methyl-6-oxidanyl-indole-5-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1cc2c(I)c(n(c2cc1O)C)c3cc(ccc3)NC(=O)CCC(=O)NCc4ccc5OCOc5c4 |
| InChI | InChI | 1.03 | InChI=1S/C28H24IN3O7/c1-32-20-12-21(33)19(28(36)37)11-18(20)26(29)27(32)16-3-2-4-17(10-16)31-25(35)8-7-24(34)30-13-15-5-6-22-23(9-15)39-14-38-22/h2-6,9-12,33H,7-8,13-14H2,1H3,(H,30,34)(H,31,35)(H,36,37) |
| InChIKey | InChI | 1.03 | RYALHYUYZACQOT-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1c2cc(O)c(cc2c(I)c1c3cccc(NC(=O)CCC(=O)NCc4ccc5OCOc5c4)c3)C(O)=O |
| SMILES | CACTVS | 3.385 | Cn1c2cc(O)c(cc2c(I)c1c3cccc(NC(=O)CCC(=O)NCc4ccc5OCOc5c4)c3)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cn1c2cc(c(cc2c(c1c3cccc(c3)NC(=O)CCC(=O)NCc4ccc5c(c4)OCO5)I)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cn1c2cc(c(cc2c(c1c3cccc(c3)NC(=O)CCC(=O)NCc4ccc5c(c4)OCO5)I)C(=O)O)O |
