About [(3S)-3-(1'-benzhydryl-2'-oxospiro[2H-1-benzofuran-3,3'-indole]-6-yl)oxypyrrolidin-1-yl] hydrogen carbonate
[(3S)-3-(1'-benzhydryl-2'-oxospiro[2H-1-benzofuran-3,3'-indole]-6-yl)oxypyrrolidin-1-yl] hydrogen carbonate (PubChem CID 129051621) has the molecular formula C33H28N2O6
and a molecular weight of 548.60 g/mol. Its IUPAC name is [(3S)-3-(1'-benzhydryl-2'-oxospiro[2H-1-benzofuran-3,3'-indole]-6-yl)oxypyrrolidin-1-yl] hydrogen carbonate.
Molecular Properties
| Compound Name | [(3S)-3-(1'-benzhydryl-2'-oxospiro[2H-1-benzofuran-3,3'-indole]-6-yl)oxypyrrolidin-1-yl] hydrogen carbonate |
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| PubChem CID | 129051621 |
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| Molecular Formula | C33H28N2O6 |
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| Molecular Weight | 548.60 g/mol |
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| Exact Mass | 548.19 |
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| IUPAC Name | [(3S)-3-(1'-benzhydryl-2'-oxospiro[2H-1-benzofuran-3,3'-indole]-6-yl)oxypyrrolidin-1-yl] hydrogen carbonate |
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| SMILES | O=C(O)ON1CC[C@H](Oc2ccc3c(c2)OCC32C(=O)N(C(c3ccccc3)c3ccccc3)c3ccccc32)C1 |
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| InChI | InChI=1S/C33H28N2O6/c36-31-33(21-39-29-19-24(15-16-27(29)33)40-25-17-18-34(20-25)41-32(37)38)26-13-7-8-14-28(26)35(31)30(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-16,19,25,30H,17-18,20-21H2,(H,37,38)/t25-,33?/m0/s1 |
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| InChIKey | ARWKBKPHSKBCEA-CPMFFWQLSA-N |
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| XLogP | 5.56 |
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| TPSA | 88.54 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 | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 548.60 |
| LogP ≤ 5 | 5.56 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [(3S)-3-(1'-benzhydryl-2'-oxospiro[2H-1-benzofuran-3,3'-indole]-6-yl)oxypyrrolidin-1-yl] hydrogen carbonate?
The IUPAC name of [(3S)-3-(1'-benzhydryl-2'-oxospiro[2H-1-benzofuran-3,3'-indole]-6-yl)oxypyrrolidin-1-yl] hydrogen carbonate (CID 129051621) is [(3S)-3-(1'-benzhydryl-2'-oxospiro[2H-1-benzofuran-3,3'-indole]-6-yl)oxypyrrolidin-1-yl] hydrogen carbonate.
What is the SMILES notation for [(3S)-3-(1'-benzhydryl-2'-oxospiro[2H-1-benzofuran-3,3'-indole]-6-yl)oxypyrrolidin-1-yl] hydrogen carbonate?
The canonical SMILES for [(3S)-3-(1'-benzhydryl-2'-oxospiro[2H-1-benzofuran-3,3'-indole]-6-yl)oxypyrrolidin-1-yl] hydrogen carbonate is O=C(O)ON1CC[C@H](Oc2ccc3c(c2)OCC32C(=O)N(C(c3ccccc3)c3ccccc3)c3ccccc32)C1.
What is the InChIKey of [(3S)-3-(1'-benzhydryl-2'-oxospiro[2H-1-benzofuran-3,3'-indole]-6-yl)oxypyrrolidin-1-yl] hydrogen carbonate?
The InChIKey is ARWKBKPHSKBCEA-CPMFFWQLSA-N. The full InChI is InChI=1S/C33H28N2O6/c36-31-33(21-39-29-19-24(15-16-27(29)33)40-25-17-18-34(20-25)41-32(37)38)26-13-7-8-14-28(26)35(31)30(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-16,19,25,30H,17-18,20-21H2,(H,37,38)/t25-,33?/m0/s1.
What are the key properties of [(3S)-3-(1'-benzhydryl-2'-oxospiro[2H-1-benzofuran-3,3'-indole]-6-yl)oxypyrrolidin-1-yl] hydrogen carbonate?
[(3S)-3-(1'-benzhydryl-2'-oxospiro[2H-1-benzofuran-3,3'-indole]-6-yl)oxypyrrolidin-1-yl] hydrogen carbonate has a molecular weight of 548.60 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(1'-benzhydryl-2'-oxospiro[2H-1-benzofuran-3,3'-indole]-6-yl)oxypyrrolidin-1-yl] hydrogen carbonate is sourced from PubChem (CID 129051621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).