C100H114Br3ClFK2N25O19 — CID 158275035
dipotassium;azane;5-bromo-1H-indole-3-carbonitrile;tert-butyl 2-bromoacetate;tert-butyl 2-(5-bromo-3-cyanoindol-1-yl)acetate;tert-butyl 2-[3-carbamoyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-cyano-5-(pyrimidin-5-ylamino)indol-1-yl]acetate;2-[3-carbamoyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;N-[(3-chloro-2-fluorophenyl)methyl]-2-(propan-2-ylamino)acetamide;hydride;hydrogen peroxide;oxido formate;pyrimidin-5-amine;hydrate (PubChem CID 158275035) has the molecular formula C100H114Br3ClFK2N25O19 and a molecular weight of 2342.53 g/mol. Its IUPAC name is dipotassium;azane;5-bromo-1H-indole-3-carbonitrile;tert-butyl 2-bromoacetate;tert-butyl 2-(5-bromo-3-cyanoindol-1-yl)acetate;tert-butyl 2-[3-carbamoyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-cyano-5-(pyrimidin-5-ylamino)indol-1-yl]acetate;2-[3-carbamoyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;N-[(3-chloro-2-fluorophenyl)methyl]-2-(propan-2-ylamino)acetamide;hydride;hydrogen peroxide;oxido formate;pyrimidin-5-amine;hydrate.
| Compound Name | dipotassium;azane;5-bromo-1H-indole-3-carbonitrile;tert-butyl 2-bromoacetate;tert-butyl 2-(5-bromo-3-cyanoindol-1-yl)acetate;tert-butyl 2-[3-carbamoyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-cyano-5-(pyrimidin-5-ylamino)indol-1-yl]acetate;2-[3-carbamoyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;N-[(3-chloro-2-fluorophenyl)methyl]-2-(propan-2-ylamino)acetamide;hydride;hydrogen peroxide;oxido formate;pyrimidin-5-amine;hydrate |
|---|---|
| PubChem CID | 158275035 |
| Molecular Formula | C100H114Br3ClFK2N25O19 |
| Molecular Weight | 2342.53 g/mol |
| Exact Mass | 2337.52 |
| IUPAC Name | dipotassium;azane;5-bromo-1H-indole-3-carbonitrile;tert-butyl 2-bromoacetate;tert-butyl 2-(5-bromo-3-cyanoindol-1-yl)acetate;tert-butyl 2-[3-carbamoyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-cyano-5-(pyrimidin-5-ylamino)indol-1-yl]acetate;2-[3-carbamoyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;N-[(3-chloro-2-fluorophenyl)methyl]-2-(propan-2-ylamino)acetamide;hydride;hydrogen peroxide;oxido formate;pyrimidin-5-amine;hydrate |
| SMILES | CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)Cn1cc(C#N)c2cc(Br)ccc21.CC(C)(C)OC(=O)Cn1cc(C#N)c2cc(Nc3cncnc3)ccc21.CC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(Nc3cncnc3)ccc21.CC(C)NCC(=O)NCc1cccc(Cl)c1F.N.N#Cc1c[nH]c2ccc(Br)cc12.NC(=O)c1cn(CC(=O)O)c2ccc(Nc3cncnc3)cc12.Nc1cncnc1.O.O=CO[O-].OO.[H-].[K+].[K+] |
| InChI | InChI=1S/C19H21N5O3.C19H19N5O2.C15H15BrN2O2.C15H13N5O3.C12H16ClFN2O.C9H5BrN2.C6H11BrO2.C4H5N3.CH2O3.2K.H3N.H2O2.H2O.H/c1-19(2,3)27-17(25)10-24-9-15(18(20)26)14-6-12(4-5-16(14)24)23-13-7-21-11-22-8-13;1-19(2,3)26-18(25)11-24-10-13(7-20)16-6-14(4-5-17(16)24)23-15-8-21-12-22-9-15;1-15(2,3)20-14(19)9-18-8-10(7-17)12-6-11(16)4-5-13(12)18;16-15(23)12-6-20(7-14(21)22)13-2-1-9(3-11(12)13)19-10-4-17-8-18-5-10;1-8(2)15-7-11(17)16-6-9-4-3-5-10(13)12(9)14;10-7-1-2-9-8(3-7)6(4-11)5-12-9;1-6(2,3)9-5(8)4-7;5-4-1-6-3-7-2-4;2-1-4-3;;;;1-2;;/h4-9,11,23H,10H2,1-3H3,(H2,20,26);4-6,8-10,12,23H,11H2,1-3H3;4-6,8H,9H2,1-3H3;1-6,8,19H,7H2,(H2,16,23)(H,21,22);3-5,8,15H,6-7H2,1-2H3,(H,16,17);1-3,5,12H;4H2,1-3H3;1-3H,5H2;1,3H;;;1H3;1-2H;1H2;/q;;;;;;;;;2*+1;;;;-1/p-1 |
| InChIKey | TVZIFFIYIZRHRA-UHFFFAOYSA-M |
| XLogP | 9.57 |
| TPSA | 698.24 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 38 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 151 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2342.53 |
| LogP ≤ 5 | 9.57 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 38 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'} |
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