ethyl 3-[2-[(2-fluorophenyl)methyl]indazol-4-yl]benzoate

C23H19FN2O2 — CID 67186023

IUPACethyl 3-[2-[(2-fluorophenyl)methyl]indazol-4-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc3nn(Cc4ccccc4F)cc23)c1
InChIInChI=1S/C23H19FN2O2/c1-2-28-23(27)17-9-5-8-16(13-17)19-10-6-12-22-20(19)15-26(25-22)14-18-7-3-4-11-21(18)24/h3-13,15H,2,14H2,1H3
InChIKeyBCOJQYODMCQJRA-UHFFFAOYSA-N
MW374.42 g/mol
LogP5.07
Rot. Bonds5

About ethyl 3-[2-[(2-fluorophenyl)methyl]indazol-4-yl]benzoate

ethyl 3-[2-[(2-fluorophenyl)methyl]indazol-4-yl]benzoate (PubChem CID 67186023) has the molecular formula C23H19FN2O2 and a molecular weight of 374.42 g/mol. Its IUPAC name is ethyl 3-[2-[(2-fluorophenyl)methyl]indazol-4-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-[(2-fluorophenyl)methyl]indazol-4-yl]benzoate
PubChem CID67186023
Molecular FormulaC23H19FN2O2
Molecular Weight374.42 g/mol
Exact Mass374.14
IUPAC Nameethyl 3-[2-[(2-fluorophenyl)methyl]indazol-4-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc3nn(Cc4ccccc4F)cc23)c1
InChIInChI=1S/C23H19FN2O2/c1-2-28-23(27)17-9-5-8-16(13-17)19-10-6-12-22-20(19)15-26(25-22)14-18-7-3-4-11-21(18)24/h3-13,15H,2,14H2,1H3
InChIKeyBCOJQYODMCQJRA-UHFFFAOYSA-N
XLogP5.07
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.42
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(2-fluorophenyl)methyl]indazol-4-yl]benzoate?
The IUPAC name of ethyl 3-[2-[(2-fluorophenyl)methyl]indazol-4-yl]benzoate (CID 67186023) is ethyl 3-[2-[(2-fluorophenyl)methyl]indazol-4-yl]benzoate.
What is the SMILES notation for ethyl 3-[2-[(2-fluorophenyl)methyl]indazol-4-yl]benzoate?
The canonical SMILES for ethyl 3-[2-[(2-fluorophenyl)methyl]indazol-4-yl]benzoate is CCOC(=O)c1cccc(-c2cccc3nn(Cc4ccccc4F)cc23)c1.
What is the InChIKey of ethyl 3-[2-[(2-fluorophenyl)methyl]indazol-4-yl]benzoate?
The InChIKey is BCOJQYODMCQJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O2/c1-2-28-23(27)17-9-5-8-16(13-17)19-10-6-12-22-20(19)15-26(25-22)14-18-7-3-4-11-21(18)24/h3-13,15H,2,14H2,1H3.
What are the key properties of ethyl 3-[2-[(2-fluorophenyl)methyl]indazol-4-yl]benzoate?
ethyl 3-[2-[(2-fluorophenyl)methyl]indazol-4-yl]benzoate has a molecular weight of 374.42 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(2-fluorophenyl)methyl]indazol-4-yl]benzoate is sourced from PubChem (CID 67186023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).