2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]indazole

C28H26ClFN6O — CID 45111057

IUPAC2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]indazole
SMILESFc1cc(-c2nn[nH]n2)ccc1OCC(c1c2ccccc2nn1-c1ccc(Cl)cc1)C1CCCCC1
InChIInChI=1S/C28H26ClFN6O/c29-20-11-13-21(14-12-20)36-27(22-8-4-5-9-25(22)33-36)23(18-6-2-1-3-7-18)17-37-26-15-10-19(16-24(26)30)28-31-34-35-32-28/h4-5,8-16,18,23H,1-3,6-7,17H2,(H,31,32,34,35)
InChIKeyXWZDBAOYLVESOK-UHFFFAOYSA-N
MW517.01 g/mol
LogP6.74
Rot. Bonds7

About 2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]indazole

2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]indazole (PubChem CID 45111057) has the molecular formula C28H26ClFN6O and a molecular weight of 517.01 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]indazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]indazole
PubChem CID45111057
Molecular FormulaC28H26ClFN6O
Molecular Weight517.01 g/mol
Exact Mass516.18
IUPAC Name2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]indazole
SMILESFc1cc(-c2nn[nH]n2)ccc1OCC(c1c2ccccc2nn1-c1ccc(Cl)cc1)C1CCCCC1
InChIInChI=1S/C28H26ClFN6O/c29-20-11-13-21(14-12-20)36-27(22-8-4-5-9-25(22)33-36)23(18-6-2-1-3-7-18)17-37-26-15-10-19(16-24(26)30)28-31-34-35-32-28/h4-5,8-16,18,23H,1-3,6-7,17H2,(H,31,32,34,35)
InChIKeyXWZDBAOYLVESOK-UHFFFAOYSA-N
XLogP6.74
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.01
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]indazole?
The IUPAC name of 2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]indazole (CID 45111057) is 2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]indazole.
What is the SMILES notation for 2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]indazole?
The canonical SMILES for 2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]indazole is Fc1cc(-c2nn[nH]n2)ccc1OCC(c1c2ccccc2nn1-c1ccc(Cl)cc1)C1CCCCC1.
What is the InChIKey of 2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]indazole?
The InChIKey is XWZDBAOYLVESOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN6O/c29-20-11-13-21(14-12-20)36-27(22-8-4-5-9-25(22)33-36)23(18-6-2-1-3-7-18)17-37-26-15-10-19(16-24(26)30)28-31-34-35-32-28/h4-5,8-16,18,23H,1-3,6-7,17H2,(H,31,32,34,35).
What are the key properties of 2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]indazole?
2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]indazole has a molecular weight of 517.01 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-[1-cyclohexyl-2-[2-fluoro-4-(2H-tetrazol-5-yl)phenoxy]ethyl]indazole is sourced from PubChem (CID 45111057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).