About (E)-1-[5-[4-bromo-6-fluoro-1-(4-methylphenyl)sulfonylindol-5-yl]oxy-2-fluorophenyl]-3-(dimethylamino)-2-methylprop-2-en-1-one
(E)-1-[5-[4-bromo-6-fluoro-1-(4-methylphenyl)sulfonylindol-5-yl]oxy-2-fluorophenyl]-3-(dimethylamino)-2-methylprop-2-en-1-one (PubChem CID 171076526) has the molecular formula C27H23BrF2N2O4S
and a molecular weight of 589.46 g/mol. Its IUPAC name is (E)-1-[5-[4-bromo-6-fluoro-1-(4-methylphenyl)sulfonylindol-5-yl]oxy-2-fluorophenyl]-3-(dimethylamino)-2-methylprop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-1-[5-[4-bromo-6-fluoro-1-(4-methylphenyl)sulfonylindol-5-yl]oxy-2-fluorophenyl]-3-(dimethylamino)-2-methylprop-2-en-1-one |
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| PubChem CID | 171076526 |
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| Molecular Formula | C27H23BrF2N2O4S |
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| Molecular Weight | 589.46 g/mol |
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| Exact Mass | 588.05 |
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| IUPAC Name | (E)-1-[5-[4-bromo-6-fluoro-1-(4-methylphenyl)sulfonylindol-5-yl]oxy-2-fluorophenyl]-3-(dimethylamino)-2-methylprop-2-en-1-one |
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| SMILES | C/C(=C\N(C)C)C(=O)c1cc(Oc2c(F)cc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c2Br)ccc1F |
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| InChI | InChI=1S/C27H23BrF2N2O4S/c1-16-5-8-19(9-6-16)37(34,35)32-12-11-20-24(32)14-23(30)27(25(20)28)36-18-7-10-22(29)21(13-18)26(33)17(2)15-31(3)4/h5-15H,1-4H3/b17-15+ |
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| InChIKey | FAYUUZVXOPWMJB-BMRADRMJSA-N |
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| XLogP | 6.67 |
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| TPSA | 68.61 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 589.46 |
| LogP ≤ 5 | 6.67 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-1-[5-[4-bromo-6-fluoro-1-(4-methylphenyl)sulfonylindol-5-yl]oxy-2-fluorophenyl]-3-(dimethylamino)-2-methylprop-2-en-1-one?
The IUPAC name of (E)-1-[5-[4-bromo-6-fluoro-1-(4-methylphenyl)sulfonylindol-5-yl]oxy-2-fluorophenyl]-3-(dimethylamino)-2-methylprop-2-en-1-one (CID 171076526) is (E)-1-[5-[4-bromo-6-fluoro-1-(4-methylphenyl)sulfonylindol-5-yl]oxy-2-fluorophenyl]-3-(dimethylamino)-2-methylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[5-[4-bromo-6-fluoro-1-(4-methylphenyl)sulfonylindol-5-yl]oxy-2-fluorophenyl]-3-(dimethylamino)-2-methylprop-2-en-1-one?
The canonical SMILES for (E)-1-[5-[4-bromo-6-fluoro-1-(4-methylphenyl)sulfonylindol-5-yl]oxy-2-fluorophenyl]-3-(dimethylamino)-2-methylprop-2-en-1-one is C/C(=C\N(C)C)C(=O)c1cc(Oc2c(F)cc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c2Br)ccc1F.
What is the InChIKey of (E)-1-[5-[4-bromo-6-fluoro-1-(4-methylphenyl)sulfonylindol-5-yl]oxy-2-fluorophenyl]-3-(dimethylamino)-2-methylprop-2-en-1-one?
The InChIKey is FAYUUZVXOPWMJB-BMRADRMJSA-N. The full InChI is InChI=1S/C27H23BrF2N2O4S/c1-16-5-8-19(9-6-16)37(34,35)32-12-11-20-24(32)14-23(30)27(25(20)28)36-18-7-10-22(29)21(13-18)26(33)17(2)15-31(3)4/h5-15H,1-4H3/b17-15+.
What are the key properties of (E)-1-[5-[4-bromo-6-fluoro-1-(4-methylphenyl)sulfonylindol-5-yl]oxy-2-fluorophenyl]-3-(dimethylamino)-2-methylprop-2-en-1-one?
(E)-1-[5-[4-bromo-6-fluoro-1-(4-methylphenyl)sulfonylindol-5-yl]oxy-2-fluorophenyl]-3-(dimethylamino)-2-methylprop-2-en-1-one has a molecular weight of 589.46 g/mol, XLogP of 6.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-[4-bromo-6-fluoro-1-(4-methylphenyl)sulfonylindol-5-yl]oxy-2-fluorophenyl]-3-(dimethylamino)-2-methylprop-2-en-1-one is sourced from PubChem (CID 171076526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).