C121H134BBr2Cl2N13O10 — CID 159570890
4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-bromopiperidine-1-carboxylate;tert-butyl 3-(9H-indeno[2,1-b]pyridin-4-yl)pyrrole-1-carboxylate;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)pyrrol-1-yl]piperidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-(1-piperidin-4-ylpyrrol-3-yl)-9H-indeno[2,1-b]pyridine;4-(1H-pyrrol-3-yl)-9H-indeno[2,1-b]pyridine;dihydrochloride (PubChem CID 159570890) has the molecular formula C121H134BBr2Cl2N13O10 and a molecular weight of 2172.01 g/mol. Its IUPAC name is 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-bromopiperidine-1-carboxylate;tert-butyl 3-(9H-indeno[2,1-b]pyridin-4-yl)pyrrole-1-carboxylate;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)pyrrol-1-yl]piperidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-(1-piperidin-4-ylpyrrol-3-yl)-9H-indeno[2,1-b]pyridine;4-(1H-pyrrol-3-yl)-9H-indeno[2,1-b]pyridine;dihydrochloride.
| Compound Name | 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-bromopiperidine-1-carboxylate;tert-butyl 3-(9H-indeno[2,1-b]pyridin-4-yl)pyrrole-1-carboxylate;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)pyrrol-1-yl]piperidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-(1-piperidin-4-ylpyrrol-3-yl)-9H-indeno[2,1-b]pyridine;4-(1H-pyrrol-3-yl)-9H-indeno[2,1-b]pyridine;dihydrochloride |
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| PubChem CID | 159570890 |
| Molecular Formula | C121H134BBr2Cl2N13O10 |
| Molecular Weight | 2172.01 g/mol |
| Exact Mass | 2167.82 |
| IUPAC Name | 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-bromopiperidine-1-carboxylate;tert-butyl 3-(9H-indeno[2,1-b]pyridin-4-yl)pyrrole-1-carboxylate;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)pyrrol-1-yl]piperidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-(1-piperidin-4-ylpyrrol-3-yl)-9H-indeno[2,1-b]pyridine;4-(1H-pyrrol-3-yl)-9H-indeno[2,1-b]pyridine;dihydrochloride |
| SMILES | Brc1ccnc2c1-c1ccccc1C2.CC(C)(C)OC(=O)N1CCC(Br)CC1.CC(C)(C)OC(=O)N1CCC(n2ccc(-c3ccnc4c3-c3ccccc3C4)c2)CC1.CC(C)(C)OC(=O)n1ccc(-c2ccnc3c2-c2ccccc2C3)c1.CC(C)(C)OC(=O)n1ccc(B2OC(C)(C)C(C)(C)O2)c1.Cl.Cl.c1ccc2c(c1)Cc1nccc(-c3cc[nH]c3)c1-2.c1ccc2c(c1)Cc1nccc(-c3ccn(C4CCNCC4)c3)c1-2 |
| InChI | InChI=1S/C26H29N3O2.C21H21N3.C21H20N2O2.C16H12N2.C15H24BNO4.C12H8BrN.C10H18BrNO2.2ClH/c1-26(2,3)31-25(30)28-14-10-20(11-15-28)29-13-9-19(17-29)22-8-12-27-23-16-18-6-4-5-7-21(18)24(22)23;1-2-4-18-15(3-1)13-20-21(18)19(7-11-23-20)16-8-12-24(14-16)17-5-9-22-10-6-17;1-21(2,3)25-20(24)23-11-9-15(13-23)17-8-10-22-18-12-14-6-4-5-7-16(14)19(17)18;1-2-4-13-11(3-1)9-15-16(13)14(6-8-18-15)12-5-7-17-10-12;1-13(2,3)19-12(18)17-9-8-11(10-17)16-20-14(4,5)15(6,7)21-16;13-10-5-6-14-11-7-8-3-1-2-4-9(8)12(10)11;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;;/h4-9,12-13,17,20H,10-11,14-16H2,1-3H3;1-4,7-8,11-12,14,17,22H,5-6,9-10,13H2;4-11,13H,12H2,1-3H3;1-8,10,17H,9H2;8-10H,1-7H3;1-6H,7H2;8H,4-7H2,1-3H3;2*1H |
| InChIKey | OICBUSGXBLFDMB-UHFFFAOYSA-N |
| XLogP | 27.90 |
| TPSA | 242.13 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 149 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2172.01 |
| LogP ≤ 5 | 27.90 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 20 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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