About 5-cyclopentyl-8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinoline
5-cyclopentyl-8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinoline (PubChem CID 170295613) has the molecular formula C31H28FN3O4S
and a molecular weight of 557.65 g/mol. Its IUPAC name is 5-cyclopentyl-8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinoline.
Molecular Properties
| Compound Name | 5-cyclopentyl-8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinoline |
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| PubChem CID | 170295613 |
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| Molecular Formula | C31H28FN3O4S |
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| Molecular Weight | 557.65 g/mol |
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| Exact Mass | 557.18 |
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| IUPAC Name | 5-cyclopentyl-8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinoline |
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| SMILES | C#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(CC(C)C)c(-c3cncc(OS(=O)(=O)F)c3)cc2n1C1CCCC1 |
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| InChI | InChI=1S/C31H28FN3O4S/c1-4-19-9-10-24-27(12-19)34-31-29(24)30(36)26-14-20(11-18(2)3)25(15-28(26)35(31)22-7-5-6-8-22)21-13-23(17-33-16-21)39-40(32,37)38/h1,9-10,12-18,22,34H,5-8,11H2,2-3H3 |
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| InChIKey | YEKMMIZUVXWOFP-UHFFFAOYSA-N |
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| XLogP | 6.59 |
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| TPSA | 94.05 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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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 | 557.65 |
| LogP ≤ 5 | 6.59 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-cyclopentyl-8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinoline?
The IUPAC name of 5-cyclopentyl-8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinoline (CID 170295613) is 5-cyclopentyl-8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinoline.
What is the SMILES notation for 5-cyclopentyl-8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinoline?
The canonical SMILES for 5-cyclopentyl-8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinoline is C#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(CC(C)C)c(-c3cncc(OS(=O)(=O)F)c3)cc2n1C1CCCC1.
What is the InChIKey of 5-cyclopentyl-8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinoline?
The InChIKey is YEKMMIZUVXWOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN3O4S/c1-4-19-9-10-24-27(12-19)34-31-29(24)30(36)26-14-20(11-18(2)3)25(15-28(26)35(31)22-7-5-6-8-22)21-13-23(17-33-16-21)39-40(32,37)38/h1,9-10,12-18,22,34H,5-8,11H2,2-3H3.
What are the key properties of 5-cyclopentyl-8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinoline?
5-cyclopentyl-8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinoline has a molecular weight of 557.65 g/mol, XLogP of 6.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentyl-8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinoline is sourced from PubChem (CID 170295613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).