C124H135F3N16O20 — CID 158432717
6-[2-[(tert-butylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[[(1R,5S)-6-(dibenzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[(3,3-difluoroazetidin-1-yl)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-6-[2-[(3-fluoroazetidin-1-yl)methyl]-1-methylindol-5-yl]-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-4-hydroxy-6-[1-methyl-2-(piperidin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 158432717) has the molecular formula C124H135F3N16O20 and a molecular weight of 2226.53 g/mol. Its IUPAC name is 6-[2-[(tert-butylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[[(1R,5S)-6-(dibenzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[(3,3-difluoroazetidin-1-yl)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-6-[2-[(3-fluoroazetidin-1-yl)methyl]-1-methylindol-5-yl]-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-4-hydroxy-6-[1-methyl-2-(piperidin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid.
| Compound Name | 6-[2-[(tert-butylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[[(1R,5S)-6-(dibenzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[(3,3-difluoroazetidin-1-yl)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-6-[2-[(3-fluoroazetidin-1-yl)methyl]-1-methylindol-5-yl]-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-4-hydroxy-6-[1-methyl-2-(piperidin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid |
|---|---|
| PubChem CID | 158432717 |
| Molecular Formula | C124H135F3N16O20 |
| Molecular Weight | 2226.53 g/mol |
| Exact Mass | 2225.00 |
| IUPAC Name | 6-[2-[(tert-butylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[[(1R,5S)-6-(dibenzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[(3,3-difluoroazetidin-1-yl)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-6-[2-[(3-fluoroazetidin-1-yl)methyl]-1-methylindol-5-yl]-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-4-hydroxy-6-[1-methyl-2-(piperidin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid |
| SMILES | CCc1c(-c2ccc3c(c2)cc(CN2CC(F)(F)C2)n3C)[nH]c(=O)c(C(=O)O)c1O.CCc1c(-c2ccc3c(c2)cc(CN2CC(F)C2)n3C)[nH]c(=O)c(C(=O)O)c1O.CCc1c(-c2ccc3c(c2)cc(CN2CCCCC2)n3C)[nH]c(=O)c(C(=O)O)c1O.CCc1c(-c2ccc3c(c2)cc(CN2C[C@@H]4C(N(Cc5ccccc5)Cc5ccccc5)[C@@H]4C2)n3C)[nH]c(=O)c(C(=O)O)c1O.CCc1c(-c2ccc3c(c2)cc(CNC(C)(C)C)n3C)[nH]c(=O)c(C(=O)O)c1O |
| InChI | InChI=1S/C37H38N4O4.C23H27N3O4.C22H27N3O4.C21H21F2N3O4.C21H22FN3O4/c1-3-28-33(38-36(43)32(35(28)42)37(44)45)25-14-15-31-26(16-25)17-27(39(31)2)20-40-21-29-30(22-40)34(29)41(18-23-10-6-4-7-11-23)19-24-12-8-5-9-13-24;1-3-17-20(24-22(28)19(21(17)27)23(29)30)14-7-8-18-15(11-14)12-16(25(18)2)13-26-9-5-4-6-10-26;1-6-15-18(24-20(27)17(19(15)26)21(28)29)12-7-8-16-13(9-12)10-14(25(16)5)11-23-22(2,3)4;1-3-14-17(24-19(28)16(18(14)27)20(29)30)11-4-5-15-12(6-11)7-13(25(15)2)8-26-9-21(22,23)10-26;1-3-15-18(23-20(27)17(19(15)26)21(28)29)11-4-5-16-12(6-11)7-14(24(16)2)10-25-8-13(22)9-25/h4-17,29-30,34H,3,18-22H2,1-2H3,(H,44,45)(H2,38,42,43);7-8,11-12H,3-6,9-10,13H2,1-2H3,(H,29,30)(H2,24,27,28);7-10,23H,6,11H2,1-5H3,(H,28,29)(H2,24,26,27);4-7H,3,8-10H2,1-2H3,(H,29,30)(H2,24,27,28);4-7,13H,3,8-10H2,1-2H3,(H,28,29)(H2,23,26,27)/t29-,30+,34?;;;; |
| InChIKey | HBVXNGACMZNJLP-OBNQBILUSA-N |
| XLogP | 18.11 |
| TPSA | 504.83 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 163 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2226.53 |
| LogP ≤ 5 | 18.11 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 26 |