C118H139F2N17O22 — CID 160543410
6-[2-[(4-acetylpiperazin-1-yl)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-4-hydroxy-6-[1-methyl-2-[(2-methylpyrrolidin-1-yl)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-4-hydroxy-6-[1-methyl-2-[(4-propan-2-ylpiperazin-1-yl)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 160543410) has the molecular formula C118H139F2N17O22 and a molecular weight of 2185.50 g/mol. Its IUPAC name is 6-[2-[(4-acetylpiperazin-1-yl)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-4-hydroxy-6-[1-methyl-2-[(2-methylpyrrolidin-1-yl)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-4-hydroxy-6-[1-methyl-2-[(4-propan-2-ylpiperazin-1-yl)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid.
| Compound Name | 6-[2-[(4-acetylpiperazin-1-yl)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-4-hydroxy-6-[1-methyl-2-[(2-methylpyrrolidin-1-yl)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-4-hydroxy-6-[1-methyl-2-[(4-propan-2-ylpiperazin-1-yl)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid |
|---|---|
| PubChem CID | 160543410 |
| Molecular Formula | C118H139F2N17O22 |
| Molecular Weight | 2185.50 g/mol |
| Exact Mass | 2184.02 |
| IUPAC Name | 6-[2-[(4-acetylpiperazin-1-yl)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-4-hydroxy-6-[1-methyl-2-[(2-methylpyrrolidin-1-yl)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-4-hydroxy-6-[1-methyl-2-[(4-propan-2-ylpiperazin-1-yl)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid |
| SMILES | CCc1c(-c2ccc3c(c2)cc(CN2CCC(F)(F)C2)n3C)[nH]c(=O)c(C(=O)O)c1O.CCc1c(-c2ccc3c(c2)cc(CN2CCCC2C)n3C)[nH]c(=O)c(C(=O)O)c1O.CCc1c(-c2ccc3c(c2)cc(CN2CCN(C(C)=O)CC2)n3C)[nH]c(=O)c(C(=O)O)c1O.CCc1c(-c2ccc3c(c2)cc(CN2CCN(C(C)C)CC2)n3C)[nH]c(=O)c(C(=O)O)c1O.CCc1c(-c2ccc3c(c2)cc(CN2C[C@@H](C)O[C@@H](C)C2)n3C)[nH]c(=O)c(C(=O)O)c1O |
| InChI | InChI=1S/C25H32N4O4.C24H28N4O5.C24H29N3O5.C23H27N3O4.C22H23F2N3O4/c1-5-19-22(26-24(31)21(23(19)30)25(32)33)16-6-7-20-17(12-16)13-18(27(20)4)14-28-8-10-29(11-9-28)15(2)3;1-4-18-21(25-23(31)20(22(18)30)24(32)33)15-5-6-19-16(11-15)12-17(26(19)3)13-27-7-9-28(10-8-27)14(2)29;1-5-18-21(25-23(29)20(22(18)28)24(30)31)15-6-7-19-16(8-15)9-17(26(19)4)12-27-10-13(2)32-14(3)11-27;1-4-17-20(24-22(28)19(21(17)27)23(29)30)14-7-8-18-15(10-14)11-16(25(18)3)12-26-9-5-6-13(26)2;1-3-15-18(25-20(29)17(19(15)28)21(30)31)12-4-5-16-13(8-12)9-14(26(16)2)10-27-7-6-22(23,24)11-27/h6-7,12-13,15H,5,8-11,14H2,1-4H3,(H,32,33)(H2,26,30,31);5-6,11-12H,4,7-10,13H2,1-3H3,(H,32,33)(H2,25,30,31);6-9,13-14H,5,10-12H2,1-4H3,(H,30,31)(H2,25,28,29);7-8,10-11,13H,4-6,9,12H2,1-3H3,(H,29,30)(H2,24,27,28);4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,30,31)(H2,25,28,29)/t;;13-,14+;; |
| InChIKey | QXCCAVYJEWRQRD-DEZXTCIPSA-N |
| XLogP | 15.12 |
| TPSA | 525.58 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 159 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2185.50 |
| LogP ≤ 5 | 15.12 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 28 |