About 2-[1-[(2-chloroquinolin-3-yl)methyl]-2-(2-cyclopropylsulfonylacetyl)-5-ethyl-6-fluoroindol-3-yl]cyclohexa-2,4-dien-1-one
2-[1-[(2-chloroquinolin-3-yl)methyl]-2-(2-cyclopropylsulfonylacetyl)-5-ethyl-6-fluoroindol-3-yl]cyclohexa-2,4-dien-1-one (PubChem CID 58132430) has the molecular formula C31H26ClFN2O4S
and a molecular weight of 577.08 g/mol. Its IUPAC name is 2-[1-[(2-chloroquinolin-3-yl)methyl]-2-(2-cyclopropylsulfonylacetyl)-5-ethyl-6-fluoroindol-3-yl]cyclohexa-2,4-dien-1-one.
Molecular Properties
| Compound Name | 2-[1-[(2-chloroquinolin-3-yl)methyl]-2-(2-cyclopropylsulfonylacetyl)-5-ethyl-6-fluoroindol-3-yl]cyclohexa-2,4-dien-1-one |
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| PubChem CID | 58132430 |
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| Molecular Formula | C31H26ClFN2O4S |
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| Molecular Weight | 577.08 g/mol |
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| Exact Mass | 576.13 |
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| IUPAC Name | 2-[1-[(2-chloroquinolin-3-yl)methyl]-2-(2-cyclopropylsulfonylacetyl)-5-ethyl-6-fluoroindol-3-yl]cyclohexa-2,4-dien-1-one |
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| SMILES | CCc1cc2c(C3=CC=CCC3=O)c(C(=O)CS(=O)(=O)C3CC3)n(Cc3cc4ccccc4nc3Cl)c2cc1F |
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| InChI | InChI=1S/C31H26ClFN2O4S/c1-2-18-14-23-26(15-24(18)33)35(16-20-13-19-7-3-5-9-25(19)34-31(20)32)30(28(37)17-40(38,39)21-11-12-21)29(23)22-8-4-6-10-27(22)36/h3-9,13-15,21H,2,10-12,16-17H2,1H3 |
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| InChIKey | GDNSHDAIVIEUEP-UHFFFAOYSA-N |
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| XLogP | 6.26 |
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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 | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 577.08 |
| LogP ≤ 5 | 6.26 |
| 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]-2-(2-cyclopropylsulfonylacetyl)-5-ethyl-6-fluoroindol-3-yl]cyclohexa-2,4-dien-1-one?
The IUPAC name of 2-[1-[(2-chloroquinolin-3-yl)methyl]-2-(2-cyclopropylsulfonylacetyl)-5-ethyl-6-fluoroindol-3-yl]cyclohexa-2,4-dien-1-one (CID 58132430) is 2-[1-[(2-chloroquinolin-3-yl)methyl]-2-(2-cyclopropylsulfonylacetyl)-5-ethyl-6-fluoroindol-3-yl]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-[1-[(2-chloroquinolin-3-yl)methyl]-2-(2-cyclopropylsulfonylacetyl)-5-ethyl-6-fluoroindol-3-yl]cyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-[1-[(2-chloroquinolin-3-yl)methyl]-2-(2-cyclopropylsulfonylacetyl)-5-ethyl-6-fluoroindol-3-yl]cyclohexa-2,4-dien-1-one is CCc1cc2c(C3=CC=CCC3=O)c(C(=O)CS(=O)(=O)C3CC3)n(Cc3cc4ccccc4nc3Cl)c2cc1F.
What is the InChIKey of 2-[1-[(2-chloroquinolin-3-yl)methyl]-2-(2-cyclopropylsulfonylacetyl)-5-ethyl-6-fluoroindol-3-yl]cyclohexa-2,4-dien-1-one?
The InChIKey is GDNSHDAIVIEUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClFN2O4S/c1-2-18-14-23-26(15-24(18)33)35(16-20-13-19-7-3-5-9-25(19)34-31(20)32)30(28(37)17-40(38,39)21-11-12-21)29(23)22-8-4-6-10-27(22)36/h3-9,13-15,21H,2,10-12,16-17H2,1H3.
What are the key properties of 2-[1-[(2-chloroquinolin-3-yl)methyl]-2-(2-cyclopropylsulfonylacetyl)-5-ethyl-6-fluoroindol-3-yl]cyclohexa-2,4-dien-1-one?
2-[1-[(2-chloroquinolin-3-yl)methyl]-2-(2-cyclopropylsulfonylacetyl)-5-ethyl-6-fluoroindol-3-yl]cyclohexa-2,4-dien-1-one has a molecular weight of 577.08 g/mol, XLogP of 6.26, 8 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]-2-(2-cyclopropylsulfonylacetyl)-5-ethyl-6-fluoroindol-3-yl]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 58132430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).