1-[4-[tert-butyl(diphenyl)silyl]oxy-5-fluoropentyl]indazole-3-carboxylic acid

C29H33FN2O3Si — CID 138975749

IUPAC1-[4-[tert-butyl(diphenyl)silyl]oxy-5-fluoropentyl]indazole-3-carboxylic acid
SMILESCC(C)(C)[Si](OC(CF)CCCn1nc(C(=O)O)c2ccccc21)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H33FN2O3Si/c1-29(2,3)36(23-14-6-4-7-15-23,24-16-8-5-9-17-24)35-22(21-30)13-12-20-32-26-19-11-10-18-25(26)27(31-32)28(33)34/h4-11,14-19,22H,12-13,20-21H2,1-3H3,(H,33,34)
InChIKeyVLDVKRMSABBBCN-UHFFFAOYSA-N
MW504.68 g/mol
LogP5.43
Rot. Bonds10

About 1-[4-[tert-butyl(diphenyl)silyl]oxy-5-fluoropentyl]indazole-3-carboxylic acid

1-[4-[tert-butyl(diphenyl)silyl]oxy-5-fluoropentyl]indazole-3-carboxylic acid (PubChem CID 138975749) has the molecular formula C29H33FN2O3Si and a molecular weight of 504.68 g/mol. Its IUPAC name is 1-[4-[tert-butyl(diphenyl)silyl]oxy-5-fluoropentyl]indazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[tert-butyl(diphenyl)silyl]oxy-5-fluoropentyl]indazole-3-carboxylic acid
PubChem CID138975749
Molecular FormulaC29H33FN2O3Si
Molecular Weight504.68 g/mol
Exact Mass504.22
IUPAC Name1-[4-[tert-butyl(diphenyl)silyl]oxy-5-fluoropentyl]indazole-3-carboxylic acid
SMILESCC(C)(C)[Si](OC(CF)CCCn1nc(C(=O)O)c2ccccc21)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H33FN2O3Si/c1-29(2,3)36(23-14-6-4-7-15-23,24-16-8-5-9-17-24)35-22(21-30)13-12-20-32-26-19-11-10-18-25(26)27(31-32)28(33)34/h4-11,14-19,22H,12-13,20-21H2,1-3H3,(H,33,34)
InChIKeyVLDVKRMSABBBCN-UHFFFAOYSA-N
XLogP5.43
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.68
LogP ≤ 55.43
H-Bond Donors ≤ 51
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 1-[4-[tert-butyl(diphenyl)silyl]oxy-5-fluoropentyl]indazole-3-carboxylic acid?
The IUPAC name of 1-[4-[tert-butyl(diphenyl)silyl]oxy-5-fluoropentyl]indazole-3-carboxylic acid (CID 138975749) is 1-[4-[tert-butyl(diphenyl)silyl]oxy-5-fluoropentyl]indazole-3-carboxylic acid.
What is the SMILES notation for 1-[4-[tert-butyl(diphenyl)silyl]oxy-5-fluoropentyl]indazole-3-carboxylic acid?
The canonical SMILES for 1-[4-[tert-butyl(diphenyl)silyl]oxy-5-fluoropentyl]indazole-3-carboxylic acid is CC(C)(C)[Si](OC(CF)CCCn1nc(C(=O)O)c2ccccc21)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[4-[tert-butyl(diphenyl)silyl]oxy-5-fluoropentyl]indazole-3-carboxylic acid?
The InChIKey is VLDVKRMSABBBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O3Si/c1-29(2,3)36(23-14-6-4-7-15-23,24-16-8-5-9-17-24)35-22(21-30)13-12-20-32-26-19-11-10-18-25(26)27(31-32)28(33)34/h4-11,14-19,22H,12-13,20-21H2,1-3H3,(H,33,34).
What are the key properties of 1-[4-[tert-butyl(diphenyl)silyl]oxy-5-fluoropentyl]indazole-3-carboxylic acid?
1-[4-[tert-butyl(diphenyl)silyl]oxy-5-fluoropentyl]indazole-3-carboxylic acid has a molecular weight of 504.68 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[tert-butyl(diphenyl)silyl]oxy-5-fluoropentyl]indazole-3-carboxylic acid is sourced from PubChem (CID 138975749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).