About ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-en-2-yl]-1H-indole-2-carboxylate
ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-en-2-yl]-1H-indole-2-carboxylate (PubChem CID 166140224) has the molecular formula C27H30FNO6S
and a molecular weight of 515.60 g/mol. Its IUPAC name is ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-en-2-yl]-1H-indole-2-carboxylate.
Molecular Properties
| Compound Name | ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-en-2-yl]-1H-indole-2-carboxylate |
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| PubChem CID | 166140224 |
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| Molecular Formula | C27H30FNO6S |
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| Molecular Weight | 515.60 g/mol |
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| Exact Mass | 515.18 |
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| IUPAC Name | ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-en-2-yl]-1H-indole-2-carboxylate |
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| SMILES | CCOC(=O)c1[nH]c2c(/C(C)=C/C(=O)OC(C)(C)C)cccc2c1-c1ccc(CS(C)(=O)=O)c(F)c1 |
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| InChI | InChI=1S/C27H30FNO6S/c1-7-34-26(31)25-23(17-11-12-18(21(28)14-17)15-36(6,32)33)20-10-8-9-19(24(20)29-25)16(2)13-22(30)35-27(3,4)5/h8-14,29H,7,15H2,1-6H3/b16-13+ |
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| InChIKey | PXJIXBJGOQUGOF-DTQAZKPQSA-N |
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| XLogP | 5.44 |
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| TPSA | 102.53 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 515.60 |
| LogP ≤ 5 | 5.44 |
| H-Bond Donors ≤ 5 | 1 |
| 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 ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-en-2-yl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-en-2-yl]-1H-indole-2-carboxylate (CID 166140224) is ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-en-2-yl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-en-2-yl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-en-2-yl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2c(/C(C)=C/C(=O)OC(C)(C)C)cccc2c1-c1ccc(CS(C)(=O)=O)c(F)c1.
What is the InChIKey of ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-en-2-yl]-1H-indole-2-carboxylate?
The InChIKey is PXJIXBJGOQUGOF-DTQAZKPQSA-N. The full InChI is InChI=1S/C27H30FNO6S/c1-7-34-26(31)25-23(17-11-12-18(21(28)14-17)15-36(6,32)33)20-10-8-9-19(24(20)29-25)16(2)13-22(30)35-27(3,4)5/h8-14,29H,7,15H2,1-6H3/b16-13+.
What are the key properties of ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-en-2-yl]-1H-indole-2-carboxylate?
ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-en-2-yl]-1H-indole-2-carboxylate has a molecular weight of 515.60 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-en-2-yl]-1H-indole-2-carboxylate is sourced from PubChem (CID 166140224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).