About 3-[1-[[2-chloro-7-(hydroxymethyl)quinolin-3-yl]methyl]-6-fluoro-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one
3-[1-[[2-chloro-7-(hydroxymethyl)quinolin-3-yl]methyl]-6-fluoro-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one (PubChem CID 58132367) has the molecular formula C28H23ClFN3O5S
and a molecular weight of 568.03 g/mol. Its IUPAC name is 3-[1-[[2-chloro-7-(hydroxymethyl)quinolin-3-yl]methyl]-6-fluoro-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one.
Molecular Properties
| Compound Name | 3-[1-[[2-chloro-7-(hydroxymethyl)quinolin-3-yl]methyl]-6-fluoro-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one |
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| PubChem CID | 58132367 |
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| Molecular Formula | C28H23ClFN3O5S |
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| Molecular Weight | 568.03 g/mol |
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| Exact Mass | 567.10 |
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| IUPAC Name | 3-[1-[[2-chloro-7-(hydroxymethyl)quinolin-3-yl]methyl]-6-fluoro-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one |
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| SMILES | Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)CS(C)(=O)=O)n(Cc3cc4ccc(CO)cc4nc3Cl)c2cc1F |
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| InChI | InChI=1S/C28H23ClFN3O5S/c1-15-8-20-23(11-21(15)30)33(12-18-10-17-6-5-16(13-34)9-22(17)32-27(18)29)26(24(35)14-39(2,37)38)25(20)19-4-3-7-31-28(19)36/h3-11,34H,12-14H2,1-2H3,(H,31,36) |
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| InChIKey | VHBXIHAZQVNAMT-UHFFFAOYSA-N |
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| XLogP | 4.41 |
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| TPSA | 122.12 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 568.03 |
| LogP ≤ 5 | 4.41 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[1-[[2-chloro-7-(hydroxymethyl)quinolin-3-yl]methyl]-6-fluoro-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one?
The IUPAC name of 3-[1-[[2-chloro-7-(hydroxymethyl)quinolin-3-yl]methyl]-6-fluoro-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one (CID 58132367) is 3-[1-[[2-chloro-7-(hydroxymethyl)quinolin-3-yl]methyl]-6-fluoro-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[1-[[2-chloro-7-(hydroxymethyl)quinolin-3-yl]methyl]-6-fluoro-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one?
The canonical SMILES for 3-[1-[[2-chloro-7-(hydroxymethyl)quinolin-3-yl]methyl]-6-fluoro-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one is Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)CS(C)(=O)=O)n(Cc3cc4ccc(CO)cc4nc3Cl)c2cc1F.
What is the InChIKey of 3-[1-[[2-chloro-7-(hydroxymethyl)quinolin-3-yl]methyl]-6-fluoro-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one?
The InChIKey is VHBXIHAZQVNAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN3O5S/c1-15-8-20-23(11-21(15)30)33(12-18-10-17-6-5-16(13-34)9-22(17)32-27(18)29)26(24(35)14-39(2,37)38)25(20)19-4-3-7-31-28(19)36/h3-11,34H,12-14H2,1-2H3,(H,31,36).
What are the key properties of 3-[1-[[2-chloro-7-(hydroxymethyl)quinolin-3-yl]methyl]-6-fluoro-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one?
3-[1-[[2-chloro-7-(hydroxymethyl)quinolin-3-yl]methyl]-6-fluoro-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one has a molecular weight of 568.03 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[2-chloro-7-(hydroxymethyl)quinolin-3-yl]methyl]-6-fluoro-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one is sourced from PubChem (CID 58132367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).