8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,9-dimethyl-3,4-dihydro-2H-oxepino[3,2-f]indol-5-one

C21H31NO3Si — CID 71282247

IUPAC8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,9-dimethyl-3,4-dihydro-2H-oxepino[3,2-f]indol-5-one
SMILESCC1COc2cc3c(cc2C(=O)C1)cc(CO[Si](C)(C)C(C)(C)C)n3C
InChIInChI=1S/C21H31NO3Si/c1-14-8-19(23)17-10-15-9-16(13-25-26(6,7)21(2,3)4)22(5)18(15)11-20(17)24-12-14/h9-11,14H,8,12-13H2,1-7H3
InChIKeyBMHCNGKUBIRJEP-UHFFFAOYSA-N
MW373.57 g/mol
LogP5.30
Rot. Bonds3

About 8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,9-dimethyl-3,4-dihydro-2H-oxepino[3,2-f]indol-5-one

8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,9-dimethyl-3,4-dihydro-2H-oxepino[3,2-f]indol-5-one (PubChem CID 71282247) has the molecular formula C21H31NO3Si and a molecular weight of 373.57 g/mol. Its IUPAC name is 8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,9-dimethyl-3,4-dihydro-2H-oxepino[3,2-f]indol-5-one.

Molecular Properties

Compound Name8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,9-dimethyl-3,4-dihydro-2H-oxepino[3,2-f]indol-5-one
PubChem CID71282247
Molecular FormulaC21H31NO3Si
Molecular Weight373.57 g/mol
Exact Mass373.21
IUPAC Name8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,9-dimethyl-3,4-dihydro-2H-oxepino[3,2-f]indol-5-one
SMILESCC1COc2cc3c(cc2C(=O)C1)cc(CO[Si](C)(C)C(C)(C)C)n3C
InChIInChI=1S/C21H31NO3Si/c1-14-8-19(23)17-10-15-9-16(13-25-26(6,7)21(2,3)4)22(5)18(15)11-20(17)24-12-14/h9-11,14H,8,12-13H2,1-7H3
InChIKeyBMHCNGKUBIRJEP-UHFFFAOYSA-N
XLogP5.30
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.57
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,9-dimethyl-3,4-dihydro-2H-oxepino[3,2-f]indol-5-one?
The IUPAC name of 8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,9-dimethyl-3,4-dihydro-2H-oxepino[3,2-f]indol-5-one (CID 71282247) is 8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,9-dimethyl-3,4-dihydro-2H-oxepino[3,2-f]indol-5-one.
What is the SMILES notation for 8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,9-dimethyl-3,4-dihydro-2H-oxepino[3,2-f]indol-5-one?
The canonical SMILES for 8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,9-dimethyl-3,4-dihydro-2H-oxepino[3,2-f]indol-5-one is CC1COc2cc3c(cc2C(=O)C1)cc(CO[Si](C)(C)C(C)(C)C)n3C.
What is the InChIKey of 8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,9-dimethyl-3,4-dihydro-2H-oxepino[3,2-f]indol-5-one?
The InChIKey is BMHCNGKUBIRJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO3Si/c1-14-8-19(23)17-10-15-9-16(13-25-26(6,7)21(2,3)4)22(5)18(15)11-20(17)24-12-14/h9-11,14H,8,12-13H2,1-7H3.
What are the key properties of 8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,9-dimethyl-3,4-dihydro-2H-oxepino[3,2-f]indol-5-one?
8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,9-dimethyl-3,4-dihydro-2H-oxepino[3,2-f]indol-5-one has a molecular weight of 373.57 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,9-dimethyl-3,4-dihydro-2H-oxepino[3,2-f]indol-5-one is sourced from PubChem (CID 71282247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).