About [4-[2-(6-chlorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-(1-methylindol-2-yl)methanone
[4-[2-(6-chlorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-(1-methylindol-2-yl)methanone (PubChem CID 75238084) has the molecular formula C29H34ClN3O3
and a molecular weight of 508.06 g/mol. Its IUPAC name is [4-[2-(6-chlorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-(1-methylindol-2-yl)methanone.
Molecular Properties
| Compound Name | [4-[2-(6-chlorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-(1-methylindol-2-yl)methanone |
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| PubChem CID | 75238084 |
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| Molecular Formula | C29H34ClN3O3 |
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| Molecular Weight | 508.06 g/mol |
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| Exact Mass | 507.23 |
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| IUPAC Name | [4-[2-(6-chlorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-(1-methylindol-2-yl)methanone |
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| SMILES | Cn1c(C(=O)N2CCC(C(O)CN3CCC4(CC3)COc3cc(Cl)ccc34)CC2)cc2ccccc21 |
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| InChI | InChI=1S/C29H34ClN3O3/c1-31-24-5-3-2-4-21(24)16-25(31)28(35)33-12-8-20(9-13-33)26(34)18-32-14-10-29(11-15-32)19-36-27-17-22(30)6-7-23(27)29/h2-7,16-17,20,26,34H,8-15,18-19H2,1H3 |
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| InChIKey | UPJQOJHTQZBALV-UHFFFAOYSA-N |
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| XLogP | 4.47 |
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| TPSA | 57.94 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 508.06 |
| LogP ≤ 5 | 4.47 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [4-[2-(6-chlorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-(1-methylindol-2-yl)methanone?
The IUPAC name of [4-[2-(6-chlorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-(1-methylindol-2-yl)methanone (CID 75238084) is [4-[2-(6-chlorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-(1-methylindol-2-yl)methanone.
What is the SMILES notation for [4-[2-(6-chlorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-(1-methylindol-2-yl)methanone?
The canonical SMILES for [4-[2-(6-chlorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-(1-methylindol-2-yl)methanone is Cn1c(C(=O)N2CCC(C(O)CN3CCC4(CC3)COc3cc(Cl)ccc34)CC2)cc2ccccc21.
What is the InChIKey of [4-[2-(6-chlorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-(1-methylindol-2-yl)methanone?
The InChIKey is UPJQOJHTQZBALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O3/c1-31-24-5-3-2-4-21(24)16-25(31)28(35)33-12-8-20(9-13-33)26(34)18-32-14-10-29(11-15-32)19-36-27-17-22(30)6-7-23(27)29/h2-7,16-17,20,26,34H,8-15,18-19H2,1H3.
What are the key properties of [4-[2-(6-chlorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-(1-methylindol-2-yl)methanone?
[4-[2-(6-chlorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-(1-methylindol-2-yl)methanone has a molecular weight of 508.06 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(6-chlorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-(1-methylindol-2-yl)methanone is sourced from PubChem (CID 75238084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).