ethyl 5-[3-(2,2,2-trifluoroethoxy)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate

C22H32F3N3O4Si — CID 76852912

IUPACethyl 5-[3-(2,2,2-trifluoroethoxy)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate
SMILESCCOC(=O)c1nn(COCC[Si](C)(C)C)c2ccc(N3CCC(OCC(F)(F)F)C3)cc12
InChIInChI=1S/C22H32F3N3O4Si/c1-5-31-21(29)20-18-12-16(27-9-8-17(13-27)32-14-22(23,24)25)6-7-19(18)28(26-20)15-30-10-11-33(2,3)4/h6-7,12,17H,5,8-11,13-15H2,1-4H3
InChIKeyOOMQPPDUUADMCV-UHFFFAOYSA-N
MW487.60 g/mol
LogP4.68
Rot. Bonds10

About ethyl 5-[3-(2,2,2-trifluoroethoxy)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate

ethyl 5-[3-(2,2,2-trifluoroethoxy)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate (PubChem CID 76852912) has the molecular formula C22H32F3N3O4Si and a molecular weight of 487.60 g/mol. Its IUPAC name is ethyl 5-[3-(2,2,2-trifluoroethoxy)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(2,2,2-trifluoroethoxy)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate
PubChem CID76852912
Molecular FormulaC22H32F3N3O4Si
Molecular Weight487.60 g/mol
Exact Mass487.21
IUPAC Nameethyl 5-[3-(2,2,2-trifluoroethoxy)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate
SMILESCCOC(=O)c1nn(COCC[Si](C)(C)C)c2ccc(N3CCC(OCC(F)(F)F)C3)cc12
InChIInChI=1S/C22H32F3N3O4Si/c1-5-31-21(29)20-18-12-16(27-9-8-17(13-27)32-14-22(23,24)25)6-7-19(18)28(26-20)15-30-10-11-33(2,3)4/h6-7,12,17H,5,8-11,13-15H2,1-4H3
InChIKeyOOMQPPDUUADMCV-UHFFFAOYSA-N
XLogP4.68
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[3-(2,2,2-trifluoroethoxy)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate?
The IUPAC name of ethyl 5-[3-(2,2,2-trifluoroethoxy)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate (CID 76852912) is ethyl 5-[3-(2,2,2-trifluoroethoxy)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-(2,2,2-trifluoroethoxy)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-(2,2,2-trifluoroethoxy)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate is CCOC(=O)c1nn(COCC[Si](C)(C)C)c2ccc(N3CCC(OCC(F)(F)F)C3)cc12.
What is the InChIKey of ethyl 5-[3-(2,2,2-trifluoroethoxy)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate?
The InChIKey is OOMQPPDUUADMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F3N3O4Si/c1-5-31-21(29)20-18-12-16(27-9-8-17(13-27)32-14-22(23,24)25)6-7-19(18)28(26-20)15-30-10-11-33(2,3)4/h6-7,12,17H,5,8-11,13-15H2,1-4H3.
What are the key properties of ethyl 5-[3-(2,2,2-trifluoroethoxy)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate?
ethyl 5-[3-(2,2,2-trifluoroethoxy)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate has a molecular weight of 487.60 g/mol, XLogP of 4.68, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(2,2,2-trifluoroethoxy)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate is sourced from PubChem (CID 76852912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).