C125H135Br5N21O10+ — CID 172961503
5-bromo-3-[(3E)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethoxyimino]indol-2-yl]-1H-indol-2-ol;2-[(E)-[2-(5-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-methyl-(3-methylbutyl)azanium;5-bromo-3-[(3E)-3-[3-(4-methylcyclohexyl)butoxyimino]indol-2-yl]-1H-indol-2-ol;5-bromo-3-[(3E)-3-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol;5-bromo-3-[(3E)-3-(3-methyl-4-pyridin-2-ylbutoxy)iminoindol-2-yl]-1H-indol-2-ol (PubChem CID 172961503) has the molecular formula C125H135Br5N21O10+ and a molecular weight of 2491.11 g/mol. Its IUPAC name is 5-bromo-3-[(3E)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethoxyimino]indol-2-yl]-1H-indol-2-ol;2-[(E)-[2-(5-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-methyl-(3-methylbutyl)azanium;5-bromo-3-[(3E)-3-[3-(4-methylcyclohexyl)butoxyimino]indol-2-yl]-1H-indol-2-ol;5-bromo-3-[(3E)-3-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol;5-bromo-3-[(3E)-3-(3-methyl-4-pyridin-2-ylbutoxy)iminoindol-2-yl]-1H-indol-2-ol.
| Compound Name | 5-bromo-3-[(3E)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethoxyimino]indol-2-yl]-1H-indol-2-ol;2-[(E)-[2-(5-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-methyl-(3-methylbutyl)azanium;5-bromo-3-[(3E)-3-[3-(4-methylcyclohexyl)butoxyimino]indol-2-yl]-1H-indol-2-ol;5-bromo-3-[(3E)-3-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol;5-bromo-3-[(3E)-3-(3-methyl-4-pyridin-2-ylbutoxy)iminoindol-2-yl]-1H-indol-2-ol |
|---|---|
| PubChem CID | 172961503 |
| Molecular Formula | C125H135Br5N21O10+ |
| Molecular Weight | 2491.11 g/mol |
| Exact Mass | 2484.66 |
| IUPAC Name | 5-bromo-3-[(3E)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethoxyimino]indol-2-yl]-1H-indol-2-ol;2-[(E)-[2-(5-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-methyl-(3-methylbutyl)azanium;5-bromo-3-[(3E)-3-[3-(4-methylcyclohexyl)butoxyimino]indol-2-yl]-1H-indol-2-ol;5-bromo-3-[(3E)-3-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol;5-bromo-3-[(3E)-3-(3-methyl-4-pyridin-2-ylbutoxy)iminoindol-2-yl]-1H-indol-2-ol |
| SMILES | CC(C)CC[NH+](C)CCO/N=C1/C(c2c(O)[nH]c3ccc(Br)cc23)=Nc2ccccc21.CC(CCO/N=C1/C(c2c(O)[nH]c3ccc(Br)cc23)=Nc2ccccc21)Cc1ccccn1.CC1CCC(C(C)CCO/N=C2/C(c3c(O)[nH]c4ccc(Br)cc34)=Nc3ccccc32)CC1.CN(C)CCN(C)CCO/N=C1/C(c2c(O)[nH]c3ccc(Br)cc23)=Nc2ccccc21.CN1CCC(N(C)CCO/N=C2/C(c3c(O)[nH]c4ccc(Br)cc34)=Nc3ccccc32)CC1 |
| InChI | InChI=1S/C27H30BrN3O2.C26H23BrN4O2.C25H28BrN5O2.C24H27BrN4O2.C23H26BrN5O2/c1-16-7-9-18(10-8-16)17(2)13-14-33-31-25-20-5-3-4-6-22(20)29-26(25)24-21-15-19(28)11-12-23(21)30-27(24)32;1-16(14-18-6-4-5-12-28-18)11-13-33-31-24-19-7-2-3-8-21(19)29-25(24)23-20-15-17(27)9-10-22(20)30-26(23)32;1-30-11-9-17(10-12-30)31(2)13-14-33-29-23-18-5-3-4-6-20(18)27-24(23)22-19-15-16(26)7-8-21(19)28-25(22)32;1-15(2)10-11-29(3)12-13-31-28-22-17-6-4-5-7-19(17)26-23(22)21-18-14-16(25)8-9-20(18)27-24(21)30;1-28(2)10-11-29(3)12-13-31-27-21-16-6-4-5-7-18(16)25-22(21)20-17-14-15(24)8-9-19(17)26-23(20)30/h3-6,11-12,15-18,30,32H,7-10,13-14H2,1-2H3;2-10,12,15-16,30,32H,11,13-14H2,1H3;3-8,15,17,28,32H,9-14H2,1-2H3;4-9,14-15,27,30H,10-13H2,1-3H3;4-9,14,26,30H,10-13H2,1-3H3/p+1/b31-25+;31-24+;29-23+;28-22+;27-21+ |
| InChIKey | IFVICHNYNKEXCB-NNMPHZAYSA-O |
| XLogP | 26.05 |
| TPSA | 380.14 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 35 |
| Heavy Atoms | 161 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2491.11 |
| LogP ≤ 5 | 26.05 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 25 |
| Structural Alerts | {'alert_name': 'imine_imine_A(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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