tert-butyl 2-[3-acetyl-5-bromo-7-(1-fluoroethyl)indazol-1-yl]acetate

C17H20BrFN2O3 — CID 142420530

IUPACtert-butyl 2-[3-acetyl-5-bromo-7-(1-fluoroethyl)indazol-1-yl]acetate
SMILESCC(=O)c1nn(CC(=O)OC(C)(C)C)c2c(C(C)F)cc(Br)cc12
InChIInChI=1S/C17H20BrFN2O3/c1-9(19)12-6-11(18)7-13-15(10(2)22)20-21(16(12)13)8-14(23)24-17(3,4)5/h6-7,9H,8H2,1-5H3
InChIKeyPWHZCKDRNHEFSK-UHFFFAOYSA-N
MW399.26 g/mol
LogP4.37
Rot. Bonds4

About tert-butyl 2-[3-acetyl-5-bromo-7-(1-fluoroethyl)indazol-1-yl]acetate

tert-butyl 2-[3-acetyl-5-bromo-7-(1-fluoroethyl)indazol-1-yl]acetate (PubChem CID 142420530) has the molecular formula C17H20BrFN2O3 and a molecular weight of 399.26 g/mol. Its IUPAC name is tert-butyl 2-[3-acetyl-5-bromo-7-(1-fluoroethyl)indazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-acetyl-5-bromo-7-(1-fluoroethyl)indazol-1-yl]acetate
PubChem CID142420530
Molecular FormulaC17H20BrFN2O3
Molecular Weight399.26 g/mol
Exact Mass398.06
IUPAC Nametert-butyl 2-[3-acetyl-5-bromo-7-(1-fluoroethyl)indazol-1-yl]acetate
SMILESCC(=O)c1nn(CC(=O)OC(C)(C)C)c2c(C(C)F)cc(Br)cc12
InChIInChI=1S/C17H20BrFN2O3/c1-9(19)12-6-11(18)7-13-15(10(2)22)20-21(16(12)13)8-14(23)24-17(3,4)5/h6-7,9H,8H2,1-5H3
InChIKeyPWHZCKDRNHEFSK-UHFFFAOYSA-N
XLogP4.37
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.26
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-acetyl-5-bromo-7-(1-fluoroethyl)indazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-acetyl-5-bromo-7-(1-fluoroethyl)indazol-1-yl]acetate (CID 142420530) is tert-butyl 2-[3-acetyl-5-bromo-7-(1-fluoroethyl)indazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-acetyl-5-bromo-7-(1-fluoroethyl)indazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-acetyl-5-bromo-7-(1-fluoroethyl)indazol-1-yl]acetate is CC(=O)c1nn(CC(=O)OC(C)(C)C)c2c(C(C)F)cc(Br)cc12.
What is the InChIKey of tert-butyl 2-[3-acetyl-5-bromo-7-(1-fluoroethyl)indazol-1-yl]acetate?
The InChIKey is PWHZCKDRNHEFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN2O3/c1-9(19)12-6-11(18)7-13-15(10(2)22)20-21(16(12)13)8-14(23)24-17(3,4)5/h6-7,9H,8H2,1-5H3.
What are the key properties of tert-butyl 2-[3-acetyl-5-bromo-7-(1-fluoroethyl)indazol-1-yl]acetate?
tert-butyl 2-[3-acetyl-5-bromo-7-(1-fluoroethyl)indazol-1-yl]acetate has a molecular weight of 399.26 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-acetyl-5-bromo-7-(1-fluoroethyl)indazol-1-yl]acetate is sourced from PubChem (CID 142420530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).