C115H105Cl5F7IN12O14 — CID 159578502
1-chloro-4-iodobenzene;2-(4-chlorophenyl)-5-nitro-1-[(3S)-oxolan-3-yl]indole;bis(2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-amine);1-[5-[2-[2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;2-(difluoromethyl)-5-[(2,2-difluoropropanoylamino)methyl]pyridine-3-carboxylic acid;5-nitro-1-[(3S)-oxolan-3-yl]indole (PubChem CID 159578502) has the molecular formula C115H105Cl5F7IN12O14 and a molecular weight of 2316.33 g/mol. Its IUPAC name is 1-chloro-4-iodobenzene;2-(4-chlorophenyl)-5-nitro-1-[(3S)-oxolan-3-yl]indole;bis(2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-amine);1-[5-[2-[2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;2-(difluoromethyl)-5-[(2,2-difluoropropanoylamino)methyl]pyridine-3-carboxylic acid;5-nitro-1-[(3S)-oxolan-3-yl]indole.
| Compound Name | 1-chloro-4-iodobenzene;2-(4-chlorophenyl)-5-nitro-1-[(3S)-oxolan-3-yl]indole;bis(2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-amine);1-[5-[2-[2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;2-(difluoromethyl)-5-[(2,2-difluoropropanoylamino)methyl]pyridine-3-carboxylic acid;5-nitro-1-[(3S)-oxolan-3-yl]indole |
|---|---|
| PubChem CID | 159578502 |
| Molecular Formula | C115H105Cl5F7IN12O14 |
| Molecular Weight | 2316.33 g/mol |
| Exact Mass | 2312.52 |
| IUPAC Name | 1-chloro-4-iodobenzene;2-(4-chlorophenyl)-5-nitro-1-[(3S)-oxolan-3-yl]indole;bis(2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-amine);1-[5-[2-[2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;2-(difluoromethyl)-5-[(2,2-difluoropropanoylamino)methyl]pyridine-3-carboxylic acid;5-nitro-1-[(3S)-oxolan-3-yl]indole |
| SMILES | CC(C)(F)C(=O)CCc1cnc(C(F)F)c(C(=O)Cc2ccc3c(c2)cc(-c2ccc(Cl)cc2)n3[C@H]2CCOC2)c1.CC(F)(F)C(=O)NCc1cnc(C(F)F)c(C(=O)O)c1.Clc1ccc(I)cc1.Nc1ccc2c(c1)cc(-c1ccc(Cl)cc1)n2[C@H]1CCOC1.Nc1ccc2c(c1)cc(-c1ccc(Cl)cc1)n2[C@H]1CCOC1.O=[N+]([O-])c1ccc2c(c1)cc(-c1ccc(Cl)cc1)n2[C@H]1CCOC1.O=[N+]([O-])c1ccc2c(ccn2[C@H]2CCOC2)c1 |
| InChI | InChI=1S/C32H30ClF3N2O3.C18H15ClN2O3.2C18H17ClN2O.C12H12N2O3.C11H10F4N2O3.C6H4ClI/c1-32(2,36)29(40)10-4-20-14-25(30(31(34)35)37-17-20)28(39)15-19-3-9-26-22(13-19)16-27(21-5-7-23(33)8-6-21)38(26)24-11-12-41-18-24;19-14-3-1-12(2-4-14)18-10-13-9-15(21(22)23)5-6-17(13)20(18)16-7-8-24-11-16;2*19-14-3-1-12(2-4-14)18-10-13-9-15(20)5-6-17(13)21(18)16-7-8-22-11-16;15-14(16)10-1-2-12-9(7-10)3-5-13(12)11-4-6-17-8-11;1-11(14,15)10(20)17-4-5-2-6(9(18)19)7(8(12)13)16-3-5;7-5-1-3-6(8)4-2-5/h3,5-9,13-14,16-17,24,31H,4,10-12,15,18H2,1-2H3;1-6,9-10,16H,7-8,11H2;2*1-6,9-10,16H,7-8,11,20H2;1-3,5,7,11H,4,6,8H2;2-3,8H,4H2,1H3,(H,17,20)(H,18,19);1-4H/t24-;3*16-;11-;;/m00000../s1 |
| InChIKey | MISCTVHQFRGHTN-VEZOZDOJSA-N |
| XLogP | 29.22 |
| TPSA | 335.44 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 154 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2316.33 |
| LogP ≤ 5 | 29.22 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 22 |
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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