C148H112I5N15O27S — CID 161137174
2-[3-[[2-[3-(5-ethylfuran-2-yl)anilino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid;2-[3-[[2-[3-(furan-2-yl)anilino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid;6-hydroxy-3-iodo-1-methyl-2-[3-[[2-[3-(4-methylphenyl)anilino]-2-oxoacetyl]amino]phenyl]indole-5-carboxylic acid;6-hydroxy-3-iodo-1-methyl-2-[3-[[2-[4-(3-methylphenyl)anilino]-2-oxoacetyl]amino]phenyl]indole-5-carboxylic acid;6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(3-thiophen-3-ylanilino)acetyl]amino]phenyl]indole-5-carboxylic acid (PubChem CID 161137174) has the molecular formula C148H112I5N15O27S and a molecular weight of 3199.19 g/mol. Its IUPAC name is 2-[3-[[2-[3-(5-ethylfuran-2-yl)anilino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid;2-[3-[[2-[3-(furan-2-yl)anilino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid;6-hydroxy-3-iodo-1-methyl-2-[3-[[2-[3-(4-methylphenyl)anilino]-2-oxoacetyl]amino]phenyl]indole-5-carboxylic acid;6-hydroxy-3-iodo-1-methyl-2-[3-[[2-[4-(3-methylphenyl)anilino]-2-oxoacetyl]amino]phenyl]indole-5-carboxylic acid;6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(3-thiophen-3-ylanilino)acetyl]amino]phenyl]indole-5-carboxylic acid.
| Compound Name | 2-[3-[[2-[3-(5-ethylfuran-2-yl)anilino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid;2-[3-[[2-[3-(furan-2-yl)anilino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid;6-hydroxy-3-iodo-1-methyl-2-[3-[[2-[3-(4-methylphenyl)anilino]-2-oxoacetyl]amino]phenyl]indole-5-carboxylic acid;6-hydroxy-3-iodo-1-methyl-2-[3-[[2-[4-(3-methylphenyl)anilino]-2-oxoacetyl]amino]phenyl]indole-5-carboxylic acid;6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(3-thiophen-3-ylanilino)acetyl]amino]phenyl]indole-5-carboxylic acid |
|---|---|
| PubChem CID | 161137174 |
| Molecular Formula | C148H112I5N15O27S |
| Molecular Weight | 3199.19 g/mol |
| Exact Mass | 3197.28 |
| IUPAC Name | 2-[3-[[2-[3-(5-ethylfuran-2-yl)anilino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid;2-[3-[[2-[3-(furan-2-yl)anilino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid;6-hydroxy-3-iodo-1-methyl-2-[3-[[2-[3-(4-methylphenyl)anilino]-2-oxoacetyl]amino]phenyl]indole-5-carboxylic acid;6-hydroxy-3-iodo-1-methyl-2-[3-[[2-[4-(3-methylphenyl)anilino]-2-oxoacetyl]amino]phenyl]indole-5-carboxylic acid;6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(3-thiophen-3-ylanilino)acetyl]amino]phenyl]indole-5-carboxylic acid |
| SMILES | CCc1ccc(-c2cccc(NC(=O)C(=O)Nc3cccc(-c4c(I)c5cc(C(=O)O)c(O)cc5n4C)c3)c2)o1.Cc1ccc(-c2cccc(NC(=O)C(=O)Nc3cccc(-c4c(I)c5cc(C(=O)O)c(O)cc5n4C)c3)c2)cc1.Cc1cccc(-c2ccc(NC(=O)C(=O)Nc3cccc(-c4c(I)c5cc(C(=O)O)c(O)cc5n4C)c3)cc2)c1.Cn1c(-c2cccc(NC(=O)C(=O)Nc3cccc(-c4ccco4)c3)c2)c(I)c2cc(C(=O)O)c(O)cc21.Cn1c(-c2cccc(NC(=O)C(=O)Nc3cccc(-c4ccsc4)c3)c2)c(I)c2cc(C(=O)O)c(O)cc21 |
| InChI | InChI=1S/2C31H24IN3O5.C30H24IN3O6.C28H20IN3O6.C28H20IN3O5S/c1-17-9-11-18(12-10-17)19-5-3-7-21(13-19)33-29(37)30(38)34-22-8-4-6-20(14-22)28-27(32)23-15-24(31(39)40)26(36)16-25(23)35(28)2;1-17-5-3-6-19(13-17)18-9-11-21(12-10-18)33-29(37)30(38)34-22-8-4-7-20(14-22)28-27(32)23-15-24(31(39)40)26(36)16-25(23)35(28)2;1-3-20-10-11-25(40-20)16-6-4-8-18(12-16)32-28(36)29(37)33-19-9-5-7-17(13-19)27-26(31)21-14-22(30(38)39)24(35)15-23(21)34(27)2;1-32-21-14-22(33)20(28(36)37)13-19(21)24(29)25(32)16-6-3-8-18(12-16)31-27(35)26(34)30-17-7-2-5-15(11-17)23-9-4-10-38-23;1-32-22-13-23(33)21(28(36)37)12-20(22)24(29)25(32)16-5-3-7-19(11-16)31-27(35)26(34)30-18-6-2-4-15(10-18)17-8-9-38-14-17/h2*3-16,36H,1-2H3,(H,33,37)(H,34,38)(H,39,40);4-15,35H,3H2,1-2H3,(H,32,36)(H,33,37)(H,38,39);2*2-14,33H,1H3,(H,30,34)(H,31,35)(H,36,37) |
| InChIKey | UMYJFFOXPKBWRW-UHFFFAOYSA-N |
| XLogP | 30.92 |
| TPSA | 629.58 Ų |
| H-Bond Donors | 20 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 196 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3199.19 |
| LogP ≤ 5 | 30.92 |
| H-Bond Donors ≤ 5 | 20 |
| H-Bond Acceptors ≤ 10 | 28 |
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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