About 5-[3-(4-chloro-2-ethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-N-ethenyl-N-methylspiro[2.3]hexane-5-carboximidamide
5-[3-(4-chloro-2-ethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-N-ethenyl-N-methylspiro[2.3]hexane-5-carboximidamide (PubChem CID 171623270) has the molecular formula C25H27ClN4O
and a molecular weight of 434.97 g/mol. Its IUPAC name is 5-[3-(4-chloro-2-ethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-N-ethenyl-N-methylspiro[2.3]hexane-5-carboximidamide.
Molecular Properties
| Compound Name | 5-[3-(4-chloro-2-ethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-N-ethenyl-N-methylspiro[2.3]hexane-5-carboximidamide |
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| PubChem CID | 171623270 |
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| Molecular Formula | C25H27ClN4O |
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| Molecular Weight | 434.97 g/mol |
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| Exact Mass | 434.19 |
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| IUPAC Name | 5-[3-(4-chloro-2-ethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-N-ethenyl-N-methylspiro[2.3]hexane-5-carboximidamide |
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| SMILES | [H]/N=C(\N(C)C=C)C1(c2cccc(-n3cc(Cl)c4cc(CC)[nH]c4c3=O)c2)CC2(CC2)C1 |
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| InChI | InChI=1S/C25H27ClN4O/c1-4-17-12-19-20(26)13-30(22(31)21(19)28-17)18-8-6-7-16(11-18)25(23(27)29(3)5-2)14-24(15-25)9-10-24/h5-8,11-13,27-28H,2,4,9-10,14-15H2,1,3H3/b27-23- |
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| InChIKey | UPKGNTQMNDARNM-VYIQYICTSA-N |
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| XLogP | 5.40 |
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| TPSA | 64.88 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 434.97 |
| LogP ≤ 5 | 5.40 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Analyze 5-[3-(4-chloro-2-ethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-N-ethenyl-N-methylspiro[2.3]hexane-5-carboximidamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 5-[3-(4-chloro-2-ethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-N-ethenyl-N-methylspiro[2.3]hexane-5-carboximidamide?
The IUPAC name of 5-[3-(4-chloro-2-ethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-N-ethenyl-N-methylspiro[2.3]hexane-5-carboximidamide (CID 171623270) is 5-[3-(4-chloro-2-ethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-N-ethenyl-N-methylspiro[2.3]hexane-5-carboximidamide.
What is the SMILES notation for 5-[3-(4-chloro-2-ethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-N-ethenyl-N-methylspiro[2.3]hexane-5-carboximidamide?
The canonical SMILES for 5-[3-(4-chloro-2-ethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-N-ethenyl-N-methylspiro[2.3]hexane-5-carboximidamide is [H]/N=C(\N(C)C=C)C1(c2cccc(-n3cc(Cl)c4cc(CC)[nH]c4c3=O)c2)CC2(CC2)C1.
What is the InChIKey of 5-[3-(4-chloro-2-ethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-N-ethenyl-N-methylspiro[2.3]hexane-5-carboximidamide?
The InChIKey is UPKGNTQMNDARNM-VYIQYICTSA-N. The full InChI is InChI=1S/C25H27ClN4O/c1-4-17-12-19-20(26)13-30(22(31)21(19)28-17)18-8-6-7-16(11-18)25(23(27)29(3)5-2)14-24(15-25)9-10-24/h5-8,11-13,27-28H,2,4,9-10,14-15H2,1,3H3/b27-23-.
What are the key properties of 5-[3-(4-chloro-2-ethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-N-ethenyl-N-methylspiro[2.3]hexane-5-carboximidamide?
5-[3-(4-chloro-2-ethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-N-ethenyl-N-methylspiro[2.3]hexane-5-carboximidamide has a molecular weight of 434.97 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-chloro-2-ethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-N-ethenyl-N-methylspiro[2.3]hexane-5-carboximidamide is sourced from PubChem (CID 171623270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).