ethyl 4-[1-(4-fluorophenyl)indazol-6-yl]butanoate;4-[1-(4-fluorophenyl)indazol-6-yl]butanoic acid

C36H34F2N4O4 — CID 157427792

IUPACethyl 4-[1-(4-fluorophenyl)indazol-6-yl]butanoate;4-[1-(4-fluorophenyl)indazol-6-yl]butanoic acid
SMILESCCOC(=O)CCCc1ccc2cnn(-c3ccc(F)cc3)c2c1.O=C(O)CCCc1ccc2cnn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C19H19FN2O2.C17H15FN2O2/c1-2-24-19(23)5-3-4-14-6-7-15-13-21-22(18(15)12-14)17-10-8-16(20)9-11-17;18-14-6-8-15(9-7-14)20-16-10-12(2-1-3-17(21)22)4-5-13(16)11-19-20/h6-13H,2-5H2,1H3;4-11H,1-3H2,(H,21,22)
InChIKeyBQDZBCWWDZKWOW-UHFFFAOYSA-N
MW624.69 g/mol
LogP7.62
Rot. Bonds11

About ethyl 4-[1-(4-fluorophenyl)indazol-6-yl]butanoate;4-[1-(4-fluorophenyl)indazol-6-yl]butanoic acid

ethyl 4-[1-(4-fluorophenyl)indazol-6-yl]butanoate;4-[1-(4-fluorophenyl)indazol-6-yl]butanoic acid (PubChem CID 157427792) has the molecular formula C36H34F2N4O4 and a molecular weight of 624.69 g/mol. Its IUPAC name is ethyl 4-[1-(4-fluorophenyl)indazol-6-yl]butanoate;4-[1-(4-fluorophenyl)indazol-6-yl]butanoic acid.

Molecular Properties

Compound Nameethyl 4-[1-(4-fluorophenyl)indazol-6-yl]butanoate;4-[1-(4-fluorophenyl)indazol-6-yl]butanoic acid
PubChem CID157427792
Molecular FormulaC36H34F2N4O4
Molecular Weight624.69 g/mol
Exact Mass624.25
IUPAC Nameethyl 4-[1-(4-fluorophenyl)indazol-6-yl]butanoate;4-[1-(4-fluorophenyl)indazol-6-yl]butanoic acid
SMILESCCOC(=O)CCCc1ccc2cnn(-c3ccc(F)cc3)c2c1.O=C(O)CCCc1ccc2cnn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C19H19FN2O2.C17H15FN2O2/c1-2-24-19(23)5-3-4-14-6-7-15-13-21-22(18(15)12-14)17-10-8-16(20)9-11-17;18-14-6-8-15(9-7-14)20-16-10-12(2-1-3-17(21)22)4-5-13(16)11-19-20/h6-13H,2-5H2,1H3;4-11H,1-3H2,(H,21,22)
InChIKeyBQDZBCWWDZKWOW-UHFFFAOYSA-N
XLogP7.62
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.69
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-(4-chloro-3-fluorophenyl)butanoate
CID 159928363
1-(4-fluorophenyl)-6-methylindazole-5-carboxylic acid
CID 90242362
ethyl 2-[3-[1-(4-fluorophenyl)indazol-5-yl]-1H-1,2,4-triazol-5-yl]acetate
CID 22479904
ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
CID 86073242
ethyl 5-[4-(2,5-dimethylpyrrol-1-yl)phenyl]pentanoate
CID 19905466
ethyl 4-(4-methylphenyl)butanoate
CID 10013221
ethyl 4-[3-[5-(4-ethoxy-4-oxobutyl)-2-hydroxyphenyl]-4-hydroxyphenyl]butanoate
CID 54379044
ethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)methyl]phenyl]propanoate
CID 19962355
ethyl 4-(4-hydroxyphenyl)butanoate
CID 11333255
5-[3-(3-ethoxy-3-oxopropyl)-4-(6-hydroxyhexyl)phenyl]pentanoic acid
CID 19922046
4-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 95447270
ethyl 4-(4-chlorophenyl)butanoate
CID 14921100

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(4-fluorophenyl)indazol-6-yl]butanoate;4-[1-(4-fluorophenyl)indazol-6-yl]butanoic acid?
The IUPAC name of ethyl 4-[1-(4-fluorophenyl)indazol-6-yl]butanoate;4-[1-(4-fluorophenyl)indazol-6-yl]butanoic acid (CID 157427792) is ethyl 4-[1-(4-fluorophenyl)indazol-6-yl]butanoate;4-[1-(4-fluorophenyl)indazol-6-yl]butanoic acid.
What is the SMILES notation for ethyl 4-[1-(4-fluorophenyl)indazol-6-yl]butanoate;4-[1-(4-fluorophenyl)indazol-6-yl]butanoic acid?
The canonical SMILES for ethyl 4-[1-(4-fluorophenyl)indazol-6-yl]butanoate;4-[1-(4-fluorophenyl)indazol-6-yl]butanoic acid is CCOC(=O)CCCc1ccc2cnn(-c3ccc(F)cc3)c2c1.O=C(O)CCCc1ccc2cnn(-c3ccc(F)cc3)c2c1.
What is the InChIKey of ethyl 4-[1-(4-fluorophenyl)indazol-6-yl]butanoate;4-[1-(4-fluorophenyl)indazol-6-yl]butanoic acid?
The InChIKey is BQDZBCWWDZKWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O2.C17H15FN2O2/c1-2-24-19(23)5-3-4-14-6-7-15-13-21-22(18(15)12-14)17-10-8-16(20)9-11-17;18-14-6-8-15(9-7-14)20-16-10-12(2-1-3-17(21)22)4-5-13(16)11-19-20/h6-13H,2-5H2,1H3;4-11H,1-3H2,(H,21,22).
What are the key properties of ethyl 4-[1-(4-fluorophenyl)indazol-6-yl]butanoate;4-[1-(4-fluorophenyl)indazol-6-yl]butanoic acid?
ethyl 4-[1-(4-fluorophenyl)indazol-6-yl]butanoate;4-[1-(4-fluorophenyl)indazol-6-yl]butanoic acid has a molecular weight of 624.69 g/mol, XLogP of 7.62, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(4-fluorophenyl)indazol-6-yl]butanoate;4-[1-(4-fluorophenyl)indazol-6-yl]butanoic acid is sourced from PubChem (CID 157427792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).