1-O-tert-butyl 5-O-ethyl 3-[2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)indazole-1,5-dicarboxylate

C25H27FN2O6 — CID 68927358

IUPAC1-O-tert-butyl 5-O-ethyl 3-[2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)indazole-1,5-dicarboxylate
SMILESCCOC(=O)c1ccc2c(c(C=Cc3ccc(F)cc3)nn2C(=O)OC(C)(C)C)c1OCCO
InChIInChI=1S/C25H27FN2O6/c1-5-32-23(30)18-11-13-20-21(22(18)33-15-14-29)19(12-8-16-6-9-17(26)10-7-16)27-28(20)24(31)34-25(2,3)4/h6-13,29H,5,14-15H2,1-4H3
InChIKeyFQNNJIBNOLIESI-UHFFFAOYSA-N
MW470.50 g/mol
LogP4.68
Rot. Bonds7

About 1-O-tert-butyl 5-O-ethyl 3-[2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)indazole-1,5-dicarboxylate

1-O-tert-butyl 5-O-ethyl 3-[2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)indazole-1,5-dicarboxylate (PubChem CID 68927358) has the molecular formula C25H27FN2O6 and a molecular weight of 470.50 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-ethyl 3-[2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)indazole-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-ethyl 3-[2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)indazole-1,5-dicarboxylate
PubChem CID68927358
Molecular FormulaC25H27FN2O6
Molecular Weight470.50 g/mol
Exact Mass470.19
IUPAC Name1-O-tert-butyl 5-O-ethyl 3-[2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)indazole-1,5-dicarboxylate
SMILESCCOC(=O)c1ccc2c(c(C=Cc3ccc(F)cc3)nn2C(=O)OC(C)(C)C)c1OCCO
InChIInChI=1S/C25H27FN2O6/c1-5-32-23(30)18-11-13-20-21(22(18)33-15-14-29)19(12-8-16-6-9-17(26)10-7-16)27-28(20)24(31)34-25(2,3)4/h6-13,29H,5,14-15H2,1-4H3
InChIKeyFQNNJIBNOLIESI-UHFFFAOYSA-N
XLogP4.68
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-ethyl 3-[2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)indazole-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-ethyl 3-[2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)indazole-1,5-dicarboxylate (CID 68927358) is 1-O-tert-butyl 5-O-ethyl 3-[2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)indazole-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-ethyl 3-[2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)indazole-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-ethyl 3-[2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)indazole-1,5-dicarboxylate is CCOC(=O)c1ccc2c(c(C=Cc3ccc(F)cc3)nn2C(=O)OC(C)(C)C)c1OCCO.
What is the InChIKey of 1-O-tert-butyl 5-O-ethyl 3-[2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)indazole-1,5-dicarboxylate?
The InChIKey is FQNNJIBNOLIESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O6/c1-5-32-23(30)18-11-13-20-21(22(18)33-15-14-29)19(12-8-16-6-9-17(26)10-7-16)27-28(20)24(31)34-25(2,3)4/h6-13,29H,5,14-15H2,1-4H3.
What are the key properties of 1-O-tert-butyl 5-O-ethyl 3-[2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)indazole-1,5-dicarboxylate?
1-O-tert-butyl 5-O-ethyl 3-[2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)indazole-1,5-dicarboxylate has a molecular weight of 470.50 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-ethyl 3-[2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)indazole-1,5-dicarboxylate is sourced from PubChem (CID 68927358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).