About tert-butyl 10-[dimethyl(phenyl)silyl]-8-tri(propan-2-yl)silyloxy-7,10-dihydro-6H-cyclohepta[b]indole-5-carboxylate
tert-butyl 10-[dimethyl(phenyl)silyl]-8-tri(propan-2-yl)silyloxy-7,10-dihydro-6H-cyclohepta[b]indole-5-carboxylate (PubChem CID 102105815) has the molecular formula C35H51NO3Si2
and a molecular weight of 589.97 g/mol. Its IUPAC name is tert-butyl 10-[dimethyl(phenyl)silyl]-8-tri(propan-2-yl)silyloxy-7,10-dihydro-6H-cyclohepta[b]indole-5-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 10-[dimethyl(phenyl)silyl]-8-tri(propan-2-yl)silyloxy-7,10-dihydro-6H-cyclohepta[b]indole-5-carboxylate |
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| PubChem CID | 102105815 |
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| Molecular Formula | C35H51NO3Si2 |
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| Molecular Weight | 589.97 g/mol |
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| Exact Mass | 589.34 |
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| IUPAC Name | tert-butyl 10-[dimethyl(phenyl)silyl]-8-tri(propan-2-yl)silyloxy-7,10-dihydro-6H-cyclohepta[b]indole-5-carboxylate |
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| SMILES | CC(C)[Si](OC1=CC([Si](C)(C)c2ccccc2)c2c(n(C(=O)OC(C)(C)C)c3ccccc23)CC1)(C(C)C)C(C)C |
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| InChI | InChI=1S/C35H51NO3Si2/c1-24(2)41(25(3)4,26(5)6)39-27-21-22-31-33(32(23-27)40(10,11)28-17-13-12-14-18-28)29-19-15-16-20-30(29)36(31)34(37)38-35(7,8)9/h12-20,23-26,32H,21-22H2,1-11H3 |
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| InChIKey | JLOAASHIHHFLFL-UHFFFAOYSA-N |
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| XLogP | 9.69 |
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| TPSA | 40.46 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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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 | 589.97 |
| LogP ≤ 5 | 9.69 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 10-[dimethyl(phenyl)silyl]-8-tri(propan-2-yl)silyloxy-7,10-dihydro-6H-cyclohepta[b]indole-5-carboxylate?
The IUPAC name of tert-butyl 10-[dimethyl(phenyl)silyl]-8-tri(propan-2-yl)silyloxy-7,10-dihydro-6H-cyclohepta[b]indole-5-carboxylate (CID 102105815) is tert-butyl 10-[dimethyl(phenyl)silyl]-8-tri(propan-2-yl)silyloxy-7,10-dihydro-6H-cyclohepta[b]indole-5-carboxylate.
What is the SMILES notation for tert-butyl 10-[dimethyl(phenyl)silyl]-8-tri(propan-2-yl)silyloxy-7,10-dihydro-6H-cyclohepta[b]indole-5-carboxylate?
The canonical SMILES for tert-butyl 10-[dimethyl(phenyl)silyl]-8-tri(propan-2-yl)silyloxy-7,10-dihydro-6H-cyclohepta[b]indole-5-carboxylate is CC(C)[Si](OC1=CC([Si](C)(C)c2ccccc2)c2c(n(C(=O)OC(C)(C)C)c3ccccc23)CC1)(C(C)C)C(C)C.
What is the InChIKey of tert-butyl 10-[dimethyl(phenyl)silyl]-8-tri(propan-2-yl)silyloxy-7,10-dihydro-6H-cyclohepta[b]indole-5-carboxylate?
The InChIKey is JLOAASHIHHFLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51NO3Si2/c1-24(2)41(25(3)4,26(5)6)39-27-21-22-31-33(32(23-27)40(10,11)28-17-13-12-14-18-28)29-19-15-16-20-30(29)36(31)34(37)38-35(7,8)9/h12-20,23-26,32H,21-22H2,1-11H3.
What are the key properties of tert-butyl 10-[dimethyl(phenyl)silyl]-8-tri(propan-2-yl)silyloxy-7,10-dihydro-6H-cyclohepta[b]indole-5-carboxylate?
tert-butyl 10-[dimethyl(phenyl)silyl]-8-tri(propan-2-yl)silyloxy-7,10-dihydro-6H-cyclohepta[b]indole-5-carboxylate has a molecular weight of 589.97 g/mol, XLogP of 9.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 10-[dimethyl(phenyl)silyl]-8-tri(propan-2-yl)silyloxy-7,10-dihydro-6H-cyclohepta[b]indole-5-carboxylate is sourced from PubChem (CID 102105815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).