About tert-butyl 3-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxymethyl]piperidine-1-carboxylate
tert-butyl 3-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 11563242) has the molecular formula C32H37N3O5S
and a molecular weight of 575.73 g/mol. Its IUPAC name is tert-butyl 3-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxymethyl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 3-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxymethyl]piperidine-1-carboxylate |
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| PubChem CID | 11563242 |
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| Molecular Formula | C32H37N3O5S |
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| Molecular Weight | 575.73 g/mol |
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| Exact Mass | 575.25 |
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| IUPAC Name | tert-butyl 3-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxymethyl]piperidine-1-carboxylate |
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| SMILES | CCS(=O)(=O)N1c2ccc(OCC3CCCN(C(=O)OC(C)(C)C)C3)cc2CC1c1ccc2ccc(C#N)cc2c1 |
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| InChI | InChI=1S/C32H37N3O5S/c1-5-41(37,38)35-29-13-12-28(39-21-23-7-6-14-34(20-23)31(36)40-32(2,3)4)17-27(29)18-30(35)25-11-10-24-9-8-22(19-33)15-26(24)16-25/h8-13,15-17,23,30H,5-7,14,18,20-21H2,1-4H3 |
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| InChIKey | BONITPGDQMEJLS-UHFFFAOYSA-N |
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| XLogP | 6.19 |
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| TPSA | 99.94 Ų |
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| H-Bond Donors | |
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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 | 575.73 |
| LogP ≤ 5 | 6.19 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 3-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxymethyl]piperidine-1-carboxylate (CID 11563242) is tert-butyl 3-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxymethyl]piperidine-1-carboxylate is CCS(=O)(=O)N1c2ccc(OCC3CCCN(C(=O)OC(C)(C)C)C3)cc2CC1c1ccc2ccc(C#N)cc2c1.
What is the InChIKey of tert-butyl 3-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is BONITPGDQMEJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O5S/c1-5-41(37,38)35-29-13-12-28(39-21-23-7-6-14-34(20-23)31(36)40-32(2,3)4)17-27(29)18-30(35)25-11-10-24-9-8-22(19-33)15-26(24)16-25/h8-13,15-17,23,30H,5-7,14,18,20-21H2,1-4H3.
What are the key properties of tert-butyl 3-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 3-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 575.73 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 11563242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).