ethyl 5-bromo-4-(2,2-difluoroethoxy)-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylate

C19H26BrF2NO4Si — CID 90181101

IUPACethyl 5-bromo-4-(2,2-difluoroethoxy)-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(OCC(F)F)c(Br)ccc2n1COCC[Si](C)(C)C
InChIInChI=1S/C19H26BrF2NO4Si/c1-5-26-19(24)16-10-13-15(23(16)12-25-8-9-28(2,3)4)7-6-14(20)18(13)27-11-17(21)22/h6-7,10,17H,5,8-9,11-12H2,1-4H3
InChIKeyHSBABVPZLGORJP-UHFFFAOYSA-N
MW478.41 g/mol
LogP5.54
Rot. Bonds10

About ethyl 5-bromo-4-(2,2-difluoroethoxy)-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylate

ethyl 5-bromo-4-(2,2-difluoroethoxy)-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylate (PubChem CID 90181101) has the molecular formula C19H26BrF2NO4Si and a molecular weight of 478.41 g/mol. Its IUPAC name is ethyl 5-bromo-4-(2,2-difluoroethoxy)-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-4-(2,2-difluoroethoxy)-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylate
PubChem CID90181101
Molecular FormulaC19H26BrF2NO4Si
Molecular Weight478.41 g/mol
Exact Mass477.08
IUPAC Nameethyl 5-bromo-4-(2,2-difluoroethoxy)-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(OCC(F)F)c(Br)ccc2n1COCC[Si](C)(C)C
InChIInChI=1S/C19H26BrF2NO4Si/c1-5-26-19(24)16-10-13-15(23(16)12-25-8-9-28(2,3)4)7-6-14(20)18(13)27-11-17(21)22/h6-7,10,17H,5,8-9,11-12H2,1-4H3
InChIKeyHSBABVPZLGORJP-UHFFFAOYSA-N
XLogP5.54
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.41
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-4-(2,2-difluoroethoxy)-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylate?
The IUPAC name of ethyl 5-bromo-4-(2,2-difluoroethoxy)-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylate (CID 90181101) is ethyl 5-bromo-4-(2,2-difluoroethoxy)-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-4-(2,2-difluoroethoxy)-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-4-(2,2-difluoroethoxy)-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylate is CCOC(=O)c1cc2c(OCC(F)F)c(Br)ccc2n1COCC[Si](C)(C)C.
What is the InChIKey of ethyl 5-bromo-4-(2,2-difluoroethoxy)-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylate?
The InChIKey is HSBABVPZLGORJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrF2NO4Si/c1-5-26-19(24)16-10-13-15(23(16)12-25-8-9-28(2,3)4)7-6-14(20)18(13)27-11-17(21)22/h6-7,10,17H,5,8-9,11-12H2,1-4H3.
What are the key properties of ethyl 5-bromo-4-(2,2-difluoroethoxy)-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylate?
ethyl 5-bromo-4-(2,2-difluoroethoxy)-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylate has a molecular weight of 478.41 g/mol, XLogP of 5.54, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-4-(2,2-difluoroethoxy)-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylate is sourced from PubChem (CID 90181101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).