5-(3-phenylmethoxypyrrolidin-1-yl)-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylic acid

C25H33N3O4Si — CID 67229400

IUPAC5-(3-phenylmethoxypyrrolidin-1-yl)-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylic acid
SMILESC[Si](C)(C)CCOCn1nc(C(=O)O)c2cc(N3CCC(OCc4ccccc4)C3)ccc21
InChIInChI=1S/C25H33N3O4Si/c1-33(2,3)14-13-31-18-28-23-10-9-20(15-22(23)24(26-28)25(29)30)27-12-11-21(16-27)32-17-19-7-5-4-6-8-19/h4-10,15,21H,11-14,16-18H2,1-3H3,(H,29,30)
InChIKeyBLFYCDIVYSFBSN-UHFFFAOYSA-N
MW467.64 g/mol
LogP4.84
Rot. Bonds10

About 5-(3-phenylmethoxypyrrolidin-1-yl)-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylic acid

5-(3-phenylmethoxypyrrolidin-1-yl)-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylic acid (PubChem CID 67229400) has the molecular formula C25H33N3O4Si and a molecular weight of 467.64 g/mol. Its IUPAC name is 5-(3-phenylmethoxypyrrolidin-1-yl)-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-phenylmethoxypyrrolidin-1-yl)-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylic acid
PubChem CID67229400
Molecular FormulaC25H33N3O4Si
Molecular Weight467.64 g/mol
Exact Mass467.22
IUPAC Name5-(3-phenylmethoxypyrrolidin-1-yl)-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylic acid
SMILESC[Si](C)(C)CCOCn1nc(C(=O)O)c2cc(N3CCC(OCc4ccccc4)C3)ccc21
InChIInChI=1S/C25H33N3O4Si/c1-33(2,3)14-13-31-18-28-23-10-9-20(15-22(23)24(26-28)25(29)30)27-12-11-21(16-27)32-17-19-7-5-4-6-8-19/h4-10,15,21H,11-14,16-18H2,1-3H3,(H,29,30)
InChIKeyBLFYCDIVYSFBSN-UHFFFAOYSA-N
XLogP4.84
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.64
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-(3-phenylmethoxypyrrolidin-1-yl)-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylic acid?
The IUPAC name of 5-(3-phenylmethoxypyrrolidin-1-yl)-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylic acid (CID 67229400) is 5-(3-phenylmethoxypyrrolidin-1-yl)-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylic acid.
What is the SMILES notation for 5-(3-phenylmethoxypyrrolidin-1-yl)-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylic acid?
The canonical SMILES for 5-(3-phenylmethoxypyrrolidin-1-yl)-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylic acid is C[Si](C)(C)CCOCn1nc(C(=O)O)c2cc(N3CCC(OCc4ccccc4)C3)ccc21.
What is the InChIKey of 5-(3-phenylmethoxypyrrolidin-1-yl)-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylic acid?
The InChIKey is BLFYCDIVYSFBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4Si/c1-33(2,3)14-13-31-18-28-23-10-9-20(15-22(23)24(26-28)25(29)30)27-12-11-21(16-27)32-17-19-7-5-4-6-8-19/h4-10,15,21H,11-14,16-18H2,1-3H3,(H,29,30).
What are the key properties of 5-(3-phenylmethoxypyrrolidin-1-yl)-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylic acid?
5-(3-phenylmethoxypyrrolidin-1-yl)-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylic acid has a molecular weight of 467.64 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-phenylmethoxypyrrolidin-1-yl)-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylic acid is sourced from PubChem (CID 67229400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).