methyl 3-[4-[(3-fluorophenyl)methoxy]-2-methyl-5-(1-methylindazol-5-yl)phenyl]propanoate

C26H25FN2O3 — CID 66876911

IUPACmethyl 3-[4-[(3-fluorophenyl)methoxy]-2-methyl-5-(1-methylindazol-5-yl)phenyl]propanoate
SMILESCOC(=O)CCc1cc(-c2ccc3c(cnn3C)c2)c(OCc2cccc(F)c2)cc1C
InChIInChI=1S/C26H25FN2O3/c1-17-11-25(32-16-18-5-4-6-22(27)12-18)23(14-19(17)8-10-26(30)31-3)20-7-9-24-21(13-20)15-28-29(24)2/h4-7,9,11-15H,8,10,16H2,1-3H3
InChIKeyWNEMWXBZBIQGLA-UHFFFAOYSA-N
MW432.50 g/mol
LogP5.37
Rot. Bonds7

About methyl 3-[4-[(3-fluorophenyl)methoxy]-2-methyl-5-(1-methylindazol-5-yl)phenyl]propanoate

methyl 3-[4-[(3-fluorophenyl)methoxy]-2-methyl-5-(1-methylindazol-5-yl)phenyl]propanoate (PubChem CID 66876911) has the molecular formula C26H25FN2O3 and a molecular weight of 432.50 g/mol. Its IUPAC name is methyl 3-[4-[(3-fluorophenyl)methoxy]-2-methyl-5-(1-methylindazol-5-yl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(3-fluorophenyl)methoxy]-2-methyl-5-(1-methylindazol-5-yl)phenyl]propanoate
PubChem CID66876911
Molecular FormulaC26H25FN2O3
Molecular Weight432.50 g/mol
Exact Mass432.18
IUPAC Namemethyl 3-[4-[(3-fluorophenyl)methoxy]-2-methyl-5-(1-methylindazol-5-yl)phenyl]propanoate
SMILESCOC(=O)CCc1cc(-c2ccc3c(cnn3C)c2)c(OCc2cccc(F)c2)cc1C
InChIInChI=1S/C26H25FN2O3/c1-17-11-25(32-16-18-5-4-6-22(27)12-18)23(14-19(17)8-10-26(30)31-3)20-7-9-24-21(13-20)15-28-29(24)2/h4-7,9,11-15H,8,10,16H2,1-3H3
InChIKeyWNEMWXBZBIQGLA-UHFFFAOYSA-N
XLogP5.37
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(3-fluorophenyl)methoxy]-2-methyl-5-(1-methylindazol-5-yl)phenyl]propanoate?
The IUPAC name of methyl 3-[4-[(3-fluorophenyl)methoxy]-2-methyl-5-(1-methylindazol-5-yl)phenyl]propanoate (CID 66876911) is methyl 3-[4-[(3-fluorophenyl)methoxy]-2-methyl-5-(1-methylindazol-5-yl)phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[(3-fluorophenyl)methoxy]-2-methyl-5-(1-methylindazol-5-yl)phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[(3-fluorophenyl)methoxy]-2-methyl-5-(1-methylindazol-5-yl)phenyl]propanoate is COC(=O)CCc1cc(-c2ccc3c(cnn3C)c2)c(OCc2cccc(F)c2)cc1C.
What is the InChIKey of methyl 3-[4-[(3-fluorophenyl)methoxy]-2-methyl-5-(1-methylindazol-5-yl)phenyl]propanoate?
The InChIKey is WNEMWXBZBIQGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O3/c1-17-11-25(32-16-18-5-4-6-22(27)12-18)23(14-19(17)8-10-26(30)31-3)20-7-9-24-21(13-20)15-28-29(24)2/h4-7,9,11-15H,8,10,16H2,1-3H3.
What are the key properties of methyl 3-[4-[(3-fluorophenyl)methoxy]-2-methyl-5-(1-methylindazol-5-yl)phenyl]propanoate?
methyl 3-[4-[(3-fluorophenyl)methoxy]-2-methyl-5-(1-methylindazol-5-yl)phenyl]propanoate has a molecular weight of 432.50 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(3-fluorophenyl)methoxy]-2-methyl-5-(1-methylindazol-5-yl)phenyl]propanoate is sourced from PubChem (CID 66876911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).