About 2-[1-[(2-chloroquinolin-3-yl)methyl]-5-ethyl-6-fluoro-2-(2-methylsulfonylacetyl)indol-3-yl]cyclohexa-2,4-dien-1-one
2-[1-[(2-chloroquinolin-3-yl)methyl]-5-ethyl-6-fluoro-2-(2-methylsulfonylacetyl)indol-3-yl]cyclohexa-2,4-dien-1-one (PubChem CID 58132496) has the molecular formula C29H24ClFN2O4S
and a molecular weight of 551.04 g/mol. Its IUPAC name is 2-[1-[(2-chloroquinolin-3-yl)methyl]-5-ethyl-6-fluoro-2-(2-methylsulfonylacetyl)indol-3-yl]cyclohexa-2,4-dien-1-one.
Molecular Properties
| Compound Name | 2-[1-[(2-chloroquinolin-3-yl)methyl]-5-ethyl-6-fluoro-2-(2-methylsulfonylacetyl)indol-3-yl]cyclohexa-2,4-dien-1-one |
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| PubChem CID | 58132496 |
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| Molecular Formula | C29H24ClFN2O4S |
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| Molecular Weight | 551.04 g/mol |
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| Exact Mass | 550.11 |
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| IUPAC Name | 2-[1-[(2-chloroquinolin-3-yl)methyl]-5-ethyl-6-fluoro-2-(2-methylsulfonylacetyl)indol-3-yl]cyclohexa-2,4-dien-1-one |
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| SMILES | CCc1cc2c(C3=CC=CCC3=O)c(C(=O)CS(C)(=O)=O)n(Cc3cc4ccccc4nc3Cl)c2cc1F |
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| InChI | InChI=1S/C29H24ClFN2O4S/c1-3-17-13-21-24(14-22(17)31)33(15-19-12-18-8-4-6-10-23(18)32-29(19)30)28(26(35)16-38(2,36)37)27(21)20-9-5-7-11-25(20)34/h4-10,12-14H,3,11,15-16H2,1-2H3 |
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| InChIKey | CKSRLNDKMIYLMK-UHFFFAOYSA-N |
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| XLogP | 5.73 |
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| TPSA | 86.10 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 | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 551.04 |
| LogP ≤ 5 | 5.73 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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 2-[1-[(2-chloroquinolin-3-yl)methyl]-5-ethyl-6-fluoro-2-(2-methylsulfonylacetyl)indol-3-yl]cyclohexa-2,4-dien-1-one?
The IUPAC name of 2-[1-[(2-chloroquinolin-3-yl)methyl]-5-ethyl-6-fluoro-2-(2-methylsulfonylacetyl)indol-3-yl]cyclohexa-2,4-dien-1-one (CID 58132496) is 2-[1-[(2-chloroquinolin-3-yl)methyl]-5-ethyl-6-fluoro-2-(2-methylsulfonylacetyl)indol-3-yl]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-[1-[(2-chloroquinolin-3-yl)methyl]-5-ethyl-6-fluoro-2-(2-methylsulfonylacetyl)indol-3-yl]cyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-[1-[(2-chloroquinolin-3-yl)methyl]-5-ethyl-6-fluoro-2-(2-methylsulfonylacetyl)indol-3-yl]cyclohexa-2,4-dien-1-one is CCc1cc2c(C3=CC=CCC3=O)c(C(=O)CS(C)(=O)=O)n(Cc3cc4ccccc4nc3Cl)c2cc1F.
What is the InChIKey of 2-[1-[(2-chloroquinolin-3-yl)methyl]-5-ethyl-6-fluoro-2-(2-methylsulfonylacetyl)indol-3-yl]cyclohexa-2,4-dien-1-one?
The InChIKey is CKSRLNDKMIYLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFN2O4S/c1-3-17-13-21-24(14-22(17)31)33(15-19-12-18-8-4-6-10-23(18)32-29(19)30)28(26(35)16-38(2,36)37)27(21)20-9-5-7-11-25(20)34/h4-10,12-14H,3,11,15-16H2,1-2H3.
What are the key properties of 2-[1-[(2-chloroquinolin-3-yl)methyl]-5-ethyl-6-fluoro-2-(2-methylsulfonylacetyl)indol-3-yl]cyclohexa-2,4-dien-1-one?
2-[1-[(2-chloroquinolin-3-yl)methyl]-5-ethyl-6-fluoro-2-(2-methylsulfonylacetyl)indol-3-yl]cyclohexa-2,4-dien-1-one has a molecular weight of 551.04 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-chloroquinolin-3-yl)methyl]-5-ethyl-6-fluoro-2-(2-methylsulfonylacetyl)indol-3-yl]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 58132496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).