tert-butyl 4-fluoro-3-(1-methylindazol-6-yl)benzoate

C19H19FN2O2 — CID 175890325

IUPACtert-butyl 4-fluoro-3-(1-methylindazol-6-yl)benzoate
SMILESCn1ncc2ccc(-c3cc(C(=O)OC(C)(C)C)ccc3F)cc21
InChIInChI=1S/C19H19FN2O2/c1-19(2,3)24-18(23)13-7-8-16(20)15(9-13)12-5-6-14-11-21-22(4)17(14)10-12/h5-11H,1-4H3
InChIKeyAUINDKCVLDZWMN-UHFFFAOYSA-N
MW326.37 g/mol
LogP4.33
Rot. Bonds2

About tert-butyl 4-fluoro-3-(1-methylindazol-6-yl)benzoate

tert-butyl 4-fluoro-3-(1-methylindazol-6-yl)benzoate (PubChem CID 175890325) has the molecular formula C19H19FN2O2 and a molecular weight of 326.37 g/mol. Its IUPAC name is tert-butyl 4-fluoro-3-(1-methylindazol-6-yl)benzoate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-3-(1-methylindazol-6-yl)benzoate
PubChem CID175890325
Molecular FormulaC19H19FN2O2
Molecular Weight326.37 g/mol
Exact Mass326.14
IUPAC Nametert-butyl 4-fluoro-3-(1-methylindazol-6-yl)benzoate
SMILESCn1ncc2ccc(-c3cc(C(=O)OC(C)(C)C)ccc3F)cc21
InChIInChI=1S/C19H19FN2O2/c1-19(2,3)24-18(23)13-7-8-16(20)15(9-13)12-5-6-14-11-21-22(4)17(14)10-12/h5-11H,1-4H3
InChIKeyAUINDKCVLDZWMN-UHFFFAOYSA-N
XLogP4.33
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Benzyl-3-(4'-ethoxycarbonylphenyl)indazole
CID 10132921
1-{2-[4-(6-Fluoro-1-methyl-1H-indazol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-ethyl}-isochroman-6-carboxylic acid amide
CID 44461168
Mfubinac
CID 58124744
Ethyl 4-[1-[(2-fluorophenyl)methyl]indazol-3-yl]benzoate
CID 23120782
Ethyl 4-(1-ethylindazol-3-yl)benzoate
CID 44451602
Ethyl 4-(1-methylindazol-3-yl)benzoate
CID 44451627
Methyl 1-methyl-1H-indazole-6-carboxylate
CID 22598983
Ethyl 4-(1-butylindazol-3-yl)benzoate
CID 44451549
Ethyl 4-(1-propan-2-ylindazol-3-yl)benzoate
CID 44451578
Ethyl 4-(1-propylindazol-3-yl)benzoate
CID 44451600
Ethyl 4-[1-[(4-fluorophenyl)methyl]indazol-3-yl]benzoate
CID 44451675
Ethyl 4-[1-[(3-fluorophenyl)methyl]indazol-3-yl]benzoate
CID 44451701

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-3-(1-methylindazol-6-yl)benzoate?
The IUPAC name of tert-butyl 4-fluoro-3-(1-methylindazol-6-yl)benzoate (CID 175890325) is tert-butyl 4-fluoro-3-(1-methylindazol-6-yl)benzoate.
What is the SMILES notation for tert-butyl 4-fluoro-3-(1-methylindazol-6-yl)benzoate?
The canonical SMILES for tert-butyl 4-fluoro-3-(1-methylindazol-6-yl)benzoate is Cn1ncc2ccc(-c3cc(C(=O)OC(C)(C)C)ccc3F)cc21.
What is the InChIKey of tert-butyl 4-fluoro-3-(1-methylindazol-6-yl)benzoate?
The InChIKey is AUINDKCVLDZWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O2/c1-19(2,3)24-18(23)13-7-8-16(20)15(9-13)12-5-6-14-11-21-22(4)17(14)10-12/h5-11H,1-4H3.
What are the key properties of tert-butyl 4-fluoro-3-(1-methylindazol-6-yl)benzoate?
tert-butyl 4-fluoro-3-(1-methylindazol-6-yl)benzoate has a molecular weight of 326.37 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-3-(1-methylindazol-6-yl)benzoate is sourced from PubChem (CID 175890325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).