C119H154Br3LiN11O27- — CID 158491575
lithium;5-bromo-1-(1,3-dioxolan-2-ylmethyl)indole;5-bromo-1H-indole;2-(bromomethyl)-1,3-dioxolane;N-tert-butyl-1-[1-(1,3-dioxolan-2-ylmethyl)indol-5-yl]butan-1-imine;dimethyl 2-ethylidenepropanedioate;1-[1-(1,3-dioxolan-2-ylmethyl)indol-5-yl]butan-1-one;6-[1-(1,3-dioxolan-2-ylmethyl)indol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;methane;N-methoxy-N-methylbutanamide;methyl 6-[1-(1,3-dioxolan-2-ylmethyl)indol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate;2-methylpropan-2-amine;dihydroxide (PubChem CID 158491575) has the molecular formula C119H154Br3LiN11O27- and a molecular weight of 2417.24 g/mol. Its IUPAC name is lithium;5-bromo-1-(1,3-dioxolan-2-ylmethyl)indole;5-bromo-1H-indole;2-(bromomethyl)-1,3-dioxolane;N-tert-butyl-1-[1-(1,3-dioxolan-2-ylmethyl)indol-5-yl]butan-1-imine;dimethyl 2-ethylidenepropanedioate;1-[1-(1,3-dioxolan-2-ylmethyl)indol-5-yl]butan-1-one;6-[1-(1,3-dioxolan-2-ylmethyl)indol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;methane;N-methoxy-N-methylbutanamide;methyl 6-[1-(1,3-dioxolan-2-ylmethyl)indol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate;2-methylpropan-2-amine;dihydroxide.
| Compound Name | lithium;5-bromo-1-(1,3-dioxolan-2-ylmethyl)indole;5-bromo-1H-indole;2-(bromomethyl)-1,3-dioxolane;N-tert-butyl-1-[1-(1,3-dioxolan-2-ylmethyl)indol-5-yl]butan-1-imine;dimethyl 2-ethylidenepropanedioate;1-[1-(1,3-dioxolan-2-ylmethyl)indol-5-yl]butan-1-one;6-[1-(1,3-dioxolan-2-ylmethyl)indol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;methane;N-methoxy-N-methylbutanamide;methyl 6-[1-(1,3-dioxolan-2-ylmethyl)indol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate;2-methylpropan-2-amine;dihydroxide |
|---|---|
| PubChem CID | 158491575 |
| Molecular Formula | C119H154Br3LiN11O27- |
| Molecular Weight | 2417.24 g/mol |
| Exact Mass | 2412.87 |
| IUPAC Name | lithium;5-bromo-1-(1,3-dioxolan-2-ylmethyl)indole;5-bromo-1H-indole;2-(bromomethyl)-1,3-dioxolane;N-tert-butyl-1-[1-(1,3-dioxolan-2-ylmethyl)indol-5-yl]butan-1-imine;dimethyl 2-ethylidenepropanedioate;1-[1-(1,3-dioxolan-2-ylmethyl)indol-5-yl]butan-1-one;6-[1-(1,3-dioxolan-2-ylmethyl)indol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;methane;N-methoxy-N-methylbutanamide;methyl 6-[1-(1,3-dioxolan-2-ylmethyl)indol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate;2-methylpropan-2-amine;dihydroxide |
| SMILES | BrCC1OCCO1.Brc1ccc2[nH]ccc2c1.Brc1ccc2c(ccn2CC2OCCO2)c1.C.CC(C)(C)N.CC=C(C(=O)OC)C(=O)OC.CCC/C(=N\C(C)(C)C)c1ccc2c(ccn2CC2OCCO2)c1.CCCC(=O)N(C)OC.CCCC(=O)c1ccc2c(ccn2CC2OCCO2)c1.CCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc2c(ccn2CC2OCCO2)c1.CCc1cc(C(=O)OC)c(=O)[nH]c1-c1ccc2c(ccn2CC2OCCO2)c1.[Li+].[OH-].[OH-] |
| InChI | InChI=1S/C21H22N2O5.C20H20N2O5.C20H28N2O2.C16H19NO3.C12H12BrNO2.C8H6BrN.C7H10O4.C6H13NO2.C4H7BrO2.C4H11N.CH4.Li.2H2O/c1-3-13-11-16(21(25)26-2)20(24)22-19(13)15-4-5-17-14(10-15)6-7-23(17)12-18-27-8-9-28-18;1-2-12-10-15(20(24)25)19(23)21-18(12)14-3-4-16-13(9-14)5-6-22(16)11-17-26-7-8-27-17;1-5-6-17(21-20(2,3)4)15-7-8-18-16(13-15)9-10-22(18)14-19-23-11-12-24-19;1-2-3-15(18)13-4-5-14-12(10-13)6-7-17(14)11-16-19-8-9-20-16;13-10-1-2-11-9(7-10)3-4-14(11)8-12-15-5-6-16-12;9-7-1-2-8-6(5-7)3-4-10-8;1-4-5(6(8)10-2)7(9)11-3;1-4-5-6(8)7(2)9-3;5-3-4-6-1-2-7-4;1-4(2,3)5;;;;/h4-7,10-11,18H,3,8-9,12H2,1-2H3,(H,22,24);3-6,9-10,17H,2,7-8,11H2,1H3,(H,21,23)(H,24,25);7-10,13,19H,5-6,11-12,14H2,1-4H3;4-7,10,16H,2-3,8-9,11H2,1H3;1-4,7,12H,5-6,8H2;1-5,10H;4H,1-3H3;4-5H2,1-3H3;4H,1-3H2;5H2,1-3H3;1H4;;2*1H2/q;;;;;;;;;;;+1;;/p-2/b;;21-17+;;;;;;;;;;; |
| InChIKey | VMHNBUHBDCHRPO-UXKOLBRMSA-L |
| XLogP | 18.32 |
| TPSA | 478.11 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 161 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2417.24 |
| LogP ≤ 5 | 18.32 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 33 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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