C112H137Br2N15O17 — CID 158689070
tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(6-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(6-methoxy-1H-indol-3-yl)ethyl]carbamate (PubChem CID 158689070) has the molecular formula C112H137Br2N15O17 and a molecular weight of 2125.22 g/mol. Its IUPAC name is tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(6-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(6-methoxy-1H-indol-3-yl)ethyl]carbamate.
| Compound Name | tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(6-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(6-methoxy-1H-indol-3-yl)ethyl]carbamate |
|---|---|
| PubChem CID | 158689070 |
| Molecular Formula | C112H137Br2N15O17 |
| Molecular Weight | 2125.22 g/mol |
| Exact Mass | 2121.87 |
| IUPAC Name | tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(6-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(6-methoxy-1H-indol-3-yl)ethyl]carbamate |
| SMILES | CC(C)(C)OC(=O)NCC(c1c[nH]c2cc(Br)ccc12)N(O)Cc1ccccc1.CC(C)(C)OC(=O)NCC(c1c[nH]c2ccc(Br)cc12)N(O)Cc1ccccc1.CC(C)(C)OC(=O)NCC(c1c[nH]c2ccccc12)N(O)Cc1ccccc1.COc1ccc2[nH]cc(C(CNC(=O)OC(C)(C)C)N(O)Cc3ccccc3)c2c1.COc1ccc2c(C(CNC(=O)OC(C)(C)C)N(O)Cc3ccccc3)c[nH]c2c1 |
| InChI | InChI=1S/2C23H29N3O4.2C22H26BrN3O3.C22H27N3O3/c1-23(2,3)30-22(27)25-14-21(26(28)15-16-8-6-5-7-9-16)19-13-24-20-11-10-17(29-4)12-18(19)20;1-23(2,3)30-22(27)25-14-21(26(28)15-16-8-6-5-7-9-16)19-13-24-20-12-17(29-4)10-11-18(19)20;1-22(2,3)29-21(27)25-13-20(26(28)14-15-7-5-4-6-8-15)18-12-24-19-10-9-16(23)11-17(18)19;1-22(2,3)29-21(27)25-13-20(26(28)14-15-7-5-4-6-8-15)18-12-24-19-11-16(23)9-10-17(18)19;1-22(2,3)28-21(26)24-14-20(25(27)15-16-9-5-4-6-10-16)18-13-23-19-12-8-7-11-17(18)19/h2*5-13,21,24,28H,14-15H2,1-4H3,(H,25,27);2*4-12,20,24,28H,13-14H2,1-3H3,(H,25,27);4-13,20,23,27H,14-15H2,1-3H3,(H,24,26) |
| InChIKey | IGCPRSIOCXRMLX-UHFFFAOYSA-N |
| XLogP | 24.67 |
| TPSA | 406.41 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 146 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2125.22 |
| LogP ≤ 5 | 24.67 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 22 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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