C119H150BBr2N21O13 — CID 167598999
5-bromo-1H-indol-3-amine;1-(5-bromo-1H-indol-3-yl)-3-tert-butylurea;tert-butyl N-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-amine;1-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-(2-methoxyethyl)urea;1-(4-ethylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane;2-methoxyethanamine (PubChem CID 167598999) has the molecular formula C119H150BBr2N21O13 and a molecular weight of 2253.26 g/mol. Its IUPAC name is 5-bromo-1H-indol-3-amine;1-(5-bromo-1H-indol-3-yl)-3-tert-butylurea;tert-butyl N-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-amine;1-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-(2-methoxyethyl)urea;1-(4-ethylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane;2-methoxyethanamine.
| Compound Name | 5-bromo-1H-indol-3-amine;1-(5-bromo-1H-indol-3-yl)-3-tert-butylurea;tert-butyl N-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-amine;1-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-(2-methoxyethyl)urea;1-(4-ethylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane;2-methoxyethanamine |
|---|---|
| PubChem CID | 167598999 |
| Molecular Formula | C119H150BBr2N21O13 |
| Molecular Weight | 2253.26 g/mol |
| Exact Mass | 2250.02 |
| IUPAC Name | 5-bromo-1H-indol-3-amine;1-(5-bromo-1H-indol-3-yl)-3-tert-butylurea;tert-butyl N-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-amine;1-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-(2-methoxyethyl)urea;1-(4-ethylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane;2-methoxyethanamine |
| SMILES | C.C.CC(C)(C)NC(=O)Nc1c[nH]c2ccc(Br)cc12.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCc1ccc(-n2cc(-c3ccc4[nH]cc(N)c4c3)cn2)cc1.CCc1ccc(-n2cc(-c3ccc4[nH]cc(NC(=O)NCCOC)c4c3)cn2)cc1.CCc1ccc(-n2cc(-c3ccc4[nH]cc(NC(=O)OC(C)(C)C)c4c3)cn2)cc1.CCc1ccc(-n2cc(B3OC(C)(C)C(C)(C)O3)cn2)cc1.COCCN.Nc1c[nH]c2ccc(Br)cc12 |
| InChI | InChI=1S/C24H26N4O2.C23H25N5O2.C19H18N4.C17H23BN2O2.C13H16BrN3O.C10H18O5.C8H7BrN2.C3H9NO.2CH4/c1-5-16-6-9-19(10-7-16)28-15-18(13-26-28)17-8-11-21-20(12-17)22(14-25-21)27-23(29)30-24(2,3)4;1-3-16-4-7-19(8-5-16)28-15-18(13-26-28)17-6-9-21-20(12-17)22(14-25-21)27-23(29)24-10-11-30-2;1-2-13-3-6-16(7-4-13)23-12-15(10-22-23)14-5-8-19-17(9-14)18(20)11-21-19;1-6-13-7-9-15(10-8-13)20-12-14(11-19-20)18-21-16(2,3)17(4,5)22-18;1-13(2,3)17-12(18)16-11-7-15-10-5-4-8(14)6-9(10)11;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;9-5-1-2-8-6(3-5)7(10)4-11-8;1-5-3-2-4;;/h6-15,25H,5H2,1-4H3,(H,27,29);4-9,12-15,25H,3,10-11H2,1-2H3,(H2,24,27,29);3-12,21H,2,20H2,1H3;7-12H,6H2,1-5H3;4-7,15H,1-3H3,(H2,16,17,18);1-6H3;1-4,11H,10H2;2-4H2,1H3;2*1H4 |
| InChIKey | JLVPAENUXSVVIW-UHFFFAOYSA-N |
| XLogP | 27.28 |
| TPSA | 447.63 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 156 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2253.26 |
| LogP ≤ 5 | 27.28 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 24 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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