ethyl 4-(5-benzylindazol-2-yl)-3-fluorobenzoate

C23H19FN2O2 — CID 58415378

IUPACethyl 4-(5-benzylindazol-2-yl)-3-fluorobenzoate
SMILESCCOC(=O)c1ccc(-n2cc3cc(Cc4ccccc4)ccc3n2)c(F)c1
InChIInChI=1S/C23H19FN2O2/c1-2-28-23(27)18-9-11-22(20(24)14-18)26-15-19-13-17(8-10-21(19)25-26)12-16-6-4-3-5-7-16/h3-11,13-15H,2,12H2,1H3
InChIKeyYDAQEWUJHSXNEH-UHFFFAOYSA-N
MW374.42 g/mol
LogP4.93
Rot. Bonds5

About ethyl 4-(5-benzylindazol-2-yl)-3-fluorobenzoate

ethyl 4-(5-benzylindazol-2-yl)-3-fluorobenzoate (PubChem CID 58415378) has the molecular formula C23H19FN2O2 and a molecular weight of 374.42 g/mol. Its IUPAC name is ethyl 4-(5-benzylindazol-2-yl)-3-fluorobenzoate.

Molecular Properties

Compound Nameethyl 4-(5-benzylindazol-2-yl)-3-fluorobenzoate
PubChem CID58415378
Molecular FormulaC23H19FN2O2
Molecular Weight374.42 g/mol
Exact Mass374.14
IUPAC Nameethyl 4-(5-benzylindazol-2-yl)-3-fluorobenzoate
SMILESCCOC(=O)c1ccc(-n2cc3cc(Cc4ccccc4)ccc3n2)c(F)c1
InChIInChI=1S/C23H19FN2O2/c1-2-28-23(27)18-9-11-22(20(24)14-18)26-15-19-13-17(8-10-21(19)25-26)12-16-6-4-3-5-7-16/h3-11,13-15H,2,12H2,1H3
InChIKeyYDAQEWUJHSXNEH-UHFFFAOYSA-N
XLogP4.93
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-benzylindazol-2-yl)-3-fluorobenzoate?
The IUPAC name of ethyl 4-(5-benzylindazol-2-yl)-3-fluorobenzoate (CID 58415378) is ethyl 4-(5-benzylindazol-2-yl)-3-fluorobenzoate.
What is the SMILES notation for ethyl 4-(5-benzylindazol-2-yl)-3-fluorobenzoate?
The canonical SMILES for ethyl 4-(5-benzylindazol-2-yl)-3-fluorobenzoate is CCOC(=O)c1ccc(-n2cc3cc(Cc4ccccc4)ccc3n2)c(F)c1.
What is the InChIKey of ethyl 4-(5-benzylindazol-2-yl)-3-fluorobenzoate?
The InChIKey is YDAQEWUJHSXNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O2/c1-2-28-23(27)18-9-11-22(20(24)14-18)26-15-19-13-17(8-10-21(19)25-26)12-16-6-4-3-5-7-16/h3-11,13-15H,2,12H2,1H3.
What are the key properties of ethyl 4-(5-benzylindazol-2-yl)-3-fluorobenzoate?
ethyl 4-(5-benzylindazol-2-yl)-3-fluorobenzoate has a molecular weight of 374.42 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-benzylindazol-2-yl)-3-fluorobenzoate is sourced from PubChem (CID 58415378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).