ethyl 1-cyano-3-methyl-2-tri(propan-2-yl)silylindene-1-carboxylate

C23H33NO2Si — CID 11560033

IUPACethyl 1-cyano-3-methyl-2-tri(propan-2-yl)silylindene-1-carboxylate
SMILESCCOC(=O)C1(C#N)C([Si](C(C)C)(C(C)C)C(C)C)=C(C)c2ccccc21
InChIInChI=1S/C23H33NO2Si/c1-9-26-22(25)23(14-24)20-13-11-10-12-19(20)18(8)21(23)27(15(2)3,16(4)5)17(6)7/h10-13,15-17H,9H2,1-8H3
InChIKeyYXNRKVLSCCMWRX-UHFFFAOYSA-N
MW383.61 g/mol
LogP6.02
Rot. Bonds6

About ethyl 1-cyano-3-methyl-2-tri(propan-2-yl)silylindene-1-carboxylate

ethyl 1-cyano-3-methyl-2-tri(propan-2-yl)silylindene-1-carboxylate (PubChem CID 11560033) has the molecular formula C23H33NO2Si and a molecular weight of 383.61 g/mol. Its IUPAC name is ethyl 1-cyano-3-methyl-2-tri(propan-2-yl)silylindene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyano-3-methyl-2-tri(propan-2-yl)silylindene-1-carboxylate
PubChem CID11560033
Molecular FormulaC23H33NO2Si
Molecular Weight383.61 g/mol
Exact Mass383.23
IUPAC Nameethyl 1-cyano-3-methyl-2-tri(propan-2-yl)silylindene-1-carboxylate
SMILESCCOC(=O)C1(C#N)C([Si](C(C)C)(C(C)C)C(C)C)=C(C)c2ccccc21
InChIInChI=1S/C23H33NO2Si/c1-9-26-22(25)23(14-24)20-13-11-10-12-19(20)18(8)21(23)27(15(2)3,16(4)5)17(6)7/h10-13,15-17H,9H2,1-8H3
InChIKeyYXNRKVLSCCMWRX-UHFFFAOYSA-N
XLogP6.02
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.61
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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ethyl 9-hydroxyfluorene-9-carboxylate
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CID 134838431
methyl 2-cyano-2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetate
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ethyl 1,3-diphenylisoindole-1-carboxylate
CID 169091992
ethyl 2-cyano-3-methylidene-1H-indene-2-carboxylate
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ethyl (2S)-2-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-cyanoacetate
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CID 121222577
diethyl 2-(1,3-dioxoinden-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 58659859
ethyl (1R,5R)-1-cyano-4,5-dimethyl-2-oxo-3-tri(propan-2-yl)silylcyclohex-3-ene-1-carboxylate
CID 10809622

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyano-3-methyl-2-tri(propan-2-yl)silylindene-1-carboxylate?
The IUPAC name of ethyl 1-cyano-3-methyl-2-tri(propan-2-yl)silylindene-1-carboxylate (CID 11560033) is ethyl 1-cyano-3-methyl-2-tri(propan-2-yl)silylindene-1-carboxylate.
What is the SMILES notation for ethyl 1-cyano-3-methyl-2-tri(propan-2-yl)silylindene-1-carboxylate?
The canonical SMILES for ethyl 1-cyano-3-methyl-2-tri(propan-2-yl)silylindene-1-carboxylate is CCOC(=O)C1(C#N)C([Si](C(C)C)(C(C)C)C(C)C)=C(C)c2ccccc21.
What is the InChIKey of ethyl 1-cyano-3-methyl-2-tri(propan-2-yl)silylindene-1-carboxylate?
The InChIKey is YXNRKVLSCCMWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO2Si/c1-9-26-22(25)23(14-24)20-13-11-10-12-19(20)18(8)21(23)27(15(2)3,16(4)5)17(6)7/h10-13,15-17H,9H2,1-8H3.
What are the key properties of ethyl 1-cyano-3-methyl-2-tri(propan-2-yl)silylindene-1-carboxylate?
ethyl 1-cyano-3-methyl-2-tri(propan-2-yl)silylindene-1-carboxylate has a molecular weight of 383.61 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyano-3-methyl-2-tri(propan-2-yl)silylindene-1-carboxylate is sourced from PubChem (CID 11560033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).