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

C26H28FN3O6 — CID 68926715

IUPAC1-O-tert-butyl 5-O-ethyl 4-(3-amino-3-oxopropoxy)-3-[2-(4-fluorophenyl)ethenyl]indazole-1,5-dicarboxylate
SMILESCCOC(=O)c1ccc2c(c(C=Cc3ccc(F)cc3)nn2C(=O)OC(C)(C)C)c1OCCC(N)=O
InChIInChI=1S/C26H28FN3O6/c1-5-34-24(32)18-11-13-20-22(23(18)35-15-14-21(28)31)19(12-8-16-6-9-17(27)10-7-16)29-30(20)25(33)36-26(2,3)4/h6-13H,5,14-15H2,1-4H3,(H2,28,31)
InChIKeyWWTFJTWHPHCKHQ-UHFFFAOYSA-N
MW497.52 g/mol
LogP4.56
Rot. Bonds8

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

1-O-tert-butyl 5-O-ethyl 4-(3-amino-3-oxopropoxy)-3-[2-(4-fluorophenyl)ethenyl]indazole-1,5-dicarboxylate (PubChem CID 68926715) has the molecular formula C26H28FN3O6 and a molecular weight of 497.52 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-ethyl 4-(3-amino-3-oxopropoxy)-3-[2-(4-fluorophenyl)ethenyl]indazole-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-ethyl 4-(3-amino-3-oxopropoxy)-3-[2-(4-fluorophenyl)ethenyl]indazole-1,5-dicarboxylate
PubChem CID68926715
Molecular FormulaC26H28FN3O6
Molecular Weight497.52 g/mol
Exact Mass497.20
IUPAC Name1-O-tert-butyl 5-O-ethyl 4-(3-amino-3-oxopropoxy)-3-[2-(4-fluorophenyl)ethenyl]indazole-1,5-dicarboxylate
SMILESCCOC(=O)c1ccc2c(c(C=Cc3ccc(F)cc3)nn2C(=O)OC(C)(C)C)c1OCCC(N)=O
InChIInChI=1S/C26H28FN3O6/c1-5-34-24(32)18-11-13-20-22(23(18)35-15-14-21(28)31)19(12-8-16-6-9-17(27)10-7-16)29-30(20)25(33)36-26(2,3)4/h6-13H,5,14-15H2,1-4H3,(H2,28,31)
InChIKeyWWTFJTWHPHCKHQ-UHFFFAOYSA-N
XLogP4.56
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.52
LogP ≤ 54.56
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 4-(3-amino-3-oxopropoxy)-3-[2-(4-fluorophenyl)ethenyl]indazole-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-ethyl 4-(3-amino-3-oxopropoxy)-3-[2-(4-fluorophenyl)ethenyl]indazole-1,5-dicarboxylate (CID 68926715) is 1-O-tert-butyl 5-O-ethyl 4-(3-amino-3-oxopropoxy)-3-[2-(4-fluorophenyl)ethenyl]indazole-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-ethyl 4-(3-amino-3-oxopropoxy)-3-[2-(4-fluorophenyl)ethenyl]indazole-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-ethyl 4-(3-amino-3-oxopropoxy)-3-[2-(4-fluorophenyl)ethenyl]indazole-1,5-dicarboxylate is CCOC(=O)c1ccc2c(c(C=Cc3ccc(F)cc3)nn2C(=O)OC(C)(C)C)c1OCCC(N)=O.
What is the InChIKey of 1-O-tert-butyl 5-O-ethyl 4-(3-amino-3-oxopropoxy)-3-[2-(4-fluorophenyl)ethenyl]indazole-1,5-dicarboxylate?
The InChIKey is WWTFJTWHPHCKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O6/c1-5-34-24(32)18-11-13-20-22(23(18)35-15-14-21(28)31)19(12-8-16-6-9-17(27)10-7-16)29-30(20)25(33)36-26(2,3)4/h6-13H,5,14-15H2,1-4H3,(H2,28,31).
What are the key properties of 1-O-tert-butyl 5-O-ethyl 4-(3-amino-3-oxopropoxy)-3-[2-(4-fluorophenyl)ethenyl]indazole-1,5-dicarboxylate?
1-O-tert-butyl 5-O-ethyl 4-(3-amino-3-oxopropoxy)-3-[2-(4-fluorophenyl)ethenyl]indazole-1,5-dicarboxylate has a molecular weight of 497.52 g/mol, XLogP of 4.56, 8 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 4-(3-amino-3-oxopropoxy)-3-[2-(4-fluorophenyl)ethenyl]indazole-1,5-dicarboxylate is sourced from PubChem (CID 68926715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).