About 1-[(2-chloroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
1-[(2-chloroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (PubChem CID 25225829) has the molecular formula C28H22ClFN4O4S
and a molecular weight of 565.03 g/mol. Its IUPAC name is 1-[(2-chloroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.
Molecular Properties
| Compound Name | 1-[(2-chloroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide |
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| PubChem CID | 25225829 |
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| Molecular Formula | C28H22ClFN4O4S |
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| Molecular Weight | 565.03 g/mol |
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| Exact Mass | 564.10 |
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| IUPAC Name | 1-[(2-chloroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide |
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| SMILES | Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)NS(=O)(=O)C3CC3)n(Cc3cc4ccccc4nc3Cl)c2cc1F |
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| InChI | InChI=1S/C28H22ClFN4O4S/c1-15-11-20-23(13-21(15)30)34(14-17-12-16-5-2-3-7-22(16)32-26(17)29)25(24(20)19-6-4-10-31-27(19)35)28(36)33-39(37,38)18-8-9-18/h2-7,10-13,18H,8-9,14H2,1H3,(H,31,35)(H,33,36) |
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| InChIKey | NSFYEFMMIQXZBJ-UHFFFAOYSA-N |
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| XLogP | 4.92 |
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| TPSA | 113.92 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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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 | 565.03 |
| LogP ≤ 5 | 4.92 |
| H-Bond Donors ≤ 5 | 2 |
| 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 1-[(2-chloroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The IUPAC name of 1-[(2-chloroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (CID 25225829) is 1-[(2-chloroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.
What is the SMILES notation for 1-[(2-chloroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The canonical SMILES for 1-[(2-chloroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)NS(=O)(=O)C3CC3)n(Cc3cc4ccccc4nc3Cl)c2cc1F.
What is the InChIKey of 1-[(2-chloroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The InChIKey is NSFYEFMMIQXZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClFN4O4S/c1-15-11-20-23(13-21(15)30)34(14-17-12-16-5-2-3-7-22(16)32-26(17)29)25(24(20)19-6-4-10-31-27(19)35)28(36)33-39(37,38)18-8-9-18/h2-7,10-13,18H,8-9,14H2,1H3,(H,31,35)(H,33,36).
What are the key properties of 1-[(2-chloroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
1-[(2-chloroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide has a molecular weight of 565.03 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is sourced from PubChem (CID 25225829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).