About (E)-2-fluoro-9-methoxy-6-(4-methoxyphenyl)-N-(2-pyrrolidin-1-ylethoxy)indeno[1,2-c]quinolin-11-imine
(E)-2-fluoro-9-methoxy-6-(4-methoxyphenyl)-N-(2-pyrrolidin-1-ylethoxy)indeno[1,2-c]quinolin-11-imine (PubChem CID 57392295) has the molecular formula C30H28FN3O3
and a molecular weight of 497.57 g/mol. Its IUPAC name is (E)-2-fluoro-9-methoxy-6-(4-methoxyphenyl)-N-(2-pyrrolidin-1-ylethoxy)indeno[1,2-c]quinolin-11-imine.
Molecular Properties
| Compound Name | (E)-2-fluoro-9-methoxy-6-(4-methoxyphenyl)-N-(2-pyrrolidin-1-ylethoxy)indeno[1,2-c]quinolin-11-imine |
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| PubChem CID | 57392295 |
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| Molecular Formula | C30H28FN3O3 |
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| Molecular Weight | 497.57 g/mol |
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| Exact Mass | 497.21 |
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| IUPAC Name | (E)-2-fluoro-9-methoxy-6-(4-methoxyphenyl)-N-(2-pyrrolidin-1-ylethoxy)indeno[1,2-c]quinolin-11-imine |
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| SMILES | COc1ccc(-c2nc3ccc(F)cc3c3c2-c2ccc(OC)cc2/C3=N\OCCN2CCCC2)cc1 |
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| InChI | InChI=1S/C30H28FN3O3/c1-35-21-8-5-19(6-9-21)29-27-23-11-10-22(36-2)18-24(23)30(33-37-16-15-34-13-3-4-14-34)28(27)25-17-20(31)7-12-26(25)32-29/h5-12,17-18H,3-4,13-16H2,1-2H3/b33-30+ |
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| InChIKey | NTLGWRSMMMJSQQ-KKYHWDRJSA-N |
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| XLogP | 5.90 |
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| TPSA | 56.18 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 497.57 |
| LogP ≤ 5 | 5.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-2-fluoro-9-methoxy-6-(4-methoxyphenyl)-N-(2-pyrrolidin-1-ylethoxy)indeno[1,2-c]quinolin-11-imine?
The IUPAC name of (E)-2-fluoro-9-methoxy-6-(4-methoxyphenyl)-N-(2-pyrrolidin-1-ylethoxy)indeno[1,2-c]quinolin-11-imine (CID 57392295) is (E)-2-fluoro-9-methoxy-6-(4-methoxyphenyl)-N-(2-pyrrolidin-1-ylethoxy)indeno[1,2-c]quinolin-11-imine.
What is the SMILES notation for (E)-2-fluoro-9-methoxy-6-(4-methoxyphenyl)-N-(2-pyrrolidin-1-ylethoxy)indeno[1,2-c]quinolin-11-imine?
The canonical SMILES for (E)-2-fluoro-9-methoxy-6-(4-methoxyphenyl)-N-(2-pyrrolidin-1-ylethoxy)indeno[1,2-c]quinolin-11-imine is COc1ccc(-c2nc3ccc(F)cc3c3c2-c2ccc(OC)cc2/C3=N\OCCN2CCCC2)cc1.
What is the InChIKey of (E)-2-fluoro-9-methoxy-6-(4-methoxyphenyl)-N-(2-pyrrolidin-1-ylethoxy)indeno[1,2-c]quinolin-11-imine?
The InChIKey is NTLGWRSMMMJSQQ-KKYHWDRJSA-N. The full InChI is InChI=1S/C30H28FN3O3/c1-35-21-8-5-19(6-9-21)29-27-23-11-10-22(36-2)18-24(23)30(33-37-16-15-34-13-3-4-14-34)28(27)25-17-20(31)7-12-26(25)32-29/h5-12,17-18H,3-4,13-16H2,1-2H3/b33-30+.
What are the key properties of (E)-2-fluoro-9-methoxy-6-(4-methoxyphenyl)-N-(2-pyrrolidin-1-ylethoxy)indeno[1,2-c]quinolin-11-imine?
(E)-2-fluoro-9-methoxy-6-(4-methoxyphenyl)-N-(2-pyrrolidin-1-ylethoxy)indeno[1,2-c]quinolin-11-imine has a molecular weight of 497.57 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-fluoro-9-methoxy-6-(4-methoxyphenyl)-N-(2-pyrrolidin-1-ylethoxy)indeno[1,2-c]quinolin-11-imine is sourced from PubChem (CID 57392295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).