ethyl 4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)indazol-1-yl]-3-fluorobenzoate

C28H24FN3O3 — CID 118937148

IUPACethyl 4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)indazol-1-yl]-3-fluorobenzoate
SMILESCCOC(=O)c1ccc(-n2nc(Cc3ccccc3)c3cc(-c4c(C)noc4C)ccc32)c(F)c1
InChIInChI=1S/C28H24FN3O3/c1-4-34-28(33)21-11-13-26(23(29)16-21)32-25-12-10-20(27-17(2)31-35-18(27)3)15-22(25)24(30-32)14-19-8-6-5-7-9-19/h5-13,15-16H,4,14H2,1-3H3
InChIKeyIQNUHYFCVNLJGB-UHFFFAOYSA-N
MW469.52 g/mol
LogP6.20
Rot. Bonds6

About ethyl 4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)indazol-1-yl]-3-fluorobenzoate

ethyl 4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)indazol-1-yl]-3-fluorobenzoate (PubChem CID 118937148) has the molecular formula C28H24FN3O3 and a molecular weight of 469.52 g/mol. Its IUPAC name is ethyl 4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)indazol-1-yl]-3-fluorobenzoate.

Molecular Properties

Compound Nameethyl 4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)indazol-1-yl]-3-fluorobenzoate
PubChem CID118937148
Molecular FormulaC28H24FN3O3
Molecular Weight469.52 g/mol
Exact Mass469.18
IUPAC Nameethyl 4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)indazol-1-yl]-3-fluorobenzoate
SMILESCCOC(=O)c1ccc(-n2nc(Cc3ccccc3)c3cc(-c4c(C)noc4C)ccc32)c(F)c1
InChIInChI=1S/C28H24FN3O3/c1-4-34-28(33)21-11-13-26(23(29)16-21)32-25-12-10-20(27-17(2)31-35-18(27)3)15-22(25)24(30-32)14-19-8-6-5-7-9-19/h5-13,15-16H,4,14H2,1-3H3
InChIKeyIQNUHYFCVNLJGB-UHFFFAOYSA-N
XLogP6.20
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.52
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)indazol-1-yl]-3-fluorobenzoate?
The IUPAC name of ethyl 4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)indazol-1-yl]-3-fluorobenzoate (CID 118937148) is ethyl 4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)indazol-1-yl]-3-fluorobenzoate.
What is the SMILES notation for ethyl 4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)indazol-1-yl]-3-fluorobenzoate?
The canonical SMILES for ethyl 4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)indazol-1-yl]-3-fluorobenzoate is CCOC(=O)c1ccc(-n2nc(Cc3ccccc3)c3cc(-c4c(C)noc4C)ccc32)c(F)c1.
What is the InChIKey of ethyl 4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)indazol-1-yl]-3-fluorobenzoate?
The InChIKey is IQNUHYFCVNLJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O3/c1-4-34-28(33)21-11-13-26(23(29)16-21)32-25-12-10-20(27-17(2)31-35-18(27)3)15-22(25)24(30-32)14-19-8-6-5-7-9-19/h5-13,15-16H,4,14H2,1-3H3.
What are the key properties of ethyl 4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)indazol-1-yl]-3-fluorobenzoate?
ethyl 4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)indazol-1-yl]-3-fluorobenzoate has a molecular weight of 469.52 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)indazol-1-yl]-3-fluorobenzoate is sourced from PubChem (CID 118937148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).