About (E)-3-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide bromide
(E)-3-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide bromide (PubChem CID 122193237) has the molecular formula C26H25BrFN3O2
and a molecular weight of 510.41 g/mol. Its IUPAC name is (E)-3-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide bromide.
Molecular Properties
| Compound Name | (E)-3-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide bromide |
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| PubChem CID | 122193237 |
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| Molecular Formula | C26H25BrFN3O2 |
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| Molecular Weight | 510.41 g/mol |
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| Exact Mass | 509.11 |
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| IUPAC Name | (E)-3-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide bromide |
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| SMILES | COc1ccc2[nH]cc(CCNC(=O)/C=C/c3cc[n+](Cc4ccc(F)cc4)cc3)c2c1.[Br-] |
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| InChI | InChI=1S/C26H24FN3O2.BrH/c1-32-23-7-8-25-24(16-23)21(17-29-25)10-13-28-26(31)9-4-19-11-14-30(15-12-19)18-20-2-5-22(27)6-3-20;/h2-9,11-12,14-17,29H,10,13,18H2,1H3;1H/b9-4+; |
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| InChIKey | LPDUYABSMASESU-JOKMOOFLSA-N |
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| XLogP | 1.03 |
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| TPSA | 58.00 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 510.41 |
| LogP ≤ 5 | 1.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide bromide?
The IUPAC name of (E)-3-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide bromide (CID 122193237) is (E)-3-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide bromide.
What is the SMILES notation for (E)-3-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide bromide?
The canonical SMILES for (E)-3-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide bromide is COc1ccc2[nH]cc(CCNC(=O)/C=C/c3cc[n+](Cc4ccc(F)cc4)cc3)c2c1.[Br-].
What is the InChIKey of (E)-3-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide bromide?
The InChIKey is LPDUYABSMASESU-JOKMOOFLSA-N. The full InChI is InChI=1S/C26H24FN3O2.BrH/c1-32-23-7-8-25-24(16-23)21(17-29-25)10-13-28-26(31)9-4-19-11-14-30(15-12-19)18-20-2-5-22(27)6-3-20;/h2-9,11-12,14-17,29H,10,13,18H2,1H3;1H/b9-4+;.
What are the key properties of (E)-3-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide bromide?
(E)-3-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide bromide has a molecular weight of 510.41 g/mol, XLogP of 1.03, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide bromide is sourced from PubChem (CID 122193237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).