About [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone (PubChem CID 53245741) has the molecular formula C26H27F4N3O4
and a molecular weight of 521.51 g/mol. Its IUPAC name is [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone.
Molecular Properties
| Compound Name | [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone |
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| PubChem CID | 53245741 |
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| Molecular Formula | C26H27F4N3O4 |
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| Molecular Weight | 521.51 g/mol |
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| Exact Mass | 521.19 |
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| IUPAC Name | [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone |
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| SMILES | COCCn1cc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)c2c(OC(F)(F)F)ccc(F)c21 |
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| InChI | InChI=1S/C26H27F4N3O4/c1-35-11-10-33-14-17(22-21(37-26(28,29)30)5-3-19(27)23(22)33)24(34)32-8-6-25(7-9-32)15-36-20-4-2-16(13-31)12-18(20)25/h2-5,12,14H,6-11,13,15,31H2,1H3 |
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| InChIKey | DCUWWTIUXJKLAF-UHFFFAOYSA-N |
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| XLogP | 4.35 |
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| TPSA | 78.95 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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 521.51 |
| LogP ≤ 5 | 4.35 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone?
The IUPAC name of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone (CID 53245741) is [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone.
What is the SMILES notation for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone?
The canonical SMILES for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone is COCCn1cc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)c2c(OC(F)(F)F)ccc(F)c21.
What is the InChIKey of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone?
The InChIKey is DCUWWTIUXJKLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4N3O4/c1-35-11-10-33-14-17(22-21(37-26(28,29)30)5-3-19(27)23(22)33)24(34)32-8-6-25(7-9-32)15-36-20-4-2-16(13-31)12-18(20)25/h2-5,12,14H,6-11,13,15,31H2,1H3.
What are the key properties of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone?
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone has a molecular weight of 521.51 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone is sourced from PubChem (CID 53245741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).