3-[(E)-2-bromo-2-fluoroethenyl]-5-[1-(2-chloro-4-fluorophenyl)ethoxy]-1-(oxan-2-yl)indazole

C22H20BrClF2N2O2 — CID 135298202

IUPAC3-[(E)-2-bromo-2-fluoroethenyl]-5-[1-(2-chloro-4-fluorophenyl)ethoxy]-1-(oxan-2-yl)indazole
SMILESCC(Oc1ccc2c(c1)c(/C=C(\F)Br)nn2C1CCCCO1)c1ccc(F)cc1Cl
InChIInChI=1S/C22H20BrClF2N2O2/c1-13(16-7-5-14(25)10-18(16)24)30-15-6-8-20-17(11-15)19(12-21(23)26)27-28(20)22-4-2-3-9-29-22/h5-8,10-13,22H,2-4,9H2,1H3/b21-12-
InChIKeySPNJQFKGDFKXPE-MTJSOVHGSA-N
MW497.77 g/mol
LogP7.33
Rot. Bonds5

About 3-[(E)-2-bromo-2-fluoroethenyl]-5-[1-(2-chloro-4-fluorophenyl)ethoxy]-1-(oxan-2-yl)indazole

3-[(E)-2-bromo-2-fluoroethenyl]-5-[1-(2-chloro-4-fluorophenyl)ethoxy]-1-(oxan-2-yl)indazole (PubChem CID 135298202) has the molecular formula C22H20BrClF2N2O2 and a molecular weight of 497.77 g/mol. Its IUPAC name is 3-[(E)-2-bromo-2-fluoroethenyl]-5-[1-(2-chloro-4-fluorophenyl)ethoxy]-1-(oxan-2-yl)indazole.

Molecular Properties

Compound Name3-[(E)-2-bromo-2-fluoroethenyl]-5-[1-(2-chloro-4-fluorophenyl)ethoxy]-1-(oxan-2-yl)indazole
PubChem CID135298202
Molecular FormulaC22H20BrClF2N2O2
Molecular Weight497.77 g/mol
Exact Mass496.04
IUPAC Name3-[(E)-2-bromo-2-fluoroethenyl]-5-[1-(2-chloro-4-fluorophenyl)ethoxy]-1-(oxan-2-yl)indazole
SMILESCC(Oc1ccc2c(c1)c(/C=C(\F)Br)nn2C1CCCCO1)c1ccc(F)cc1Cl
InChIInChI=1S/C22H20BrClF2N2O2/c1-13(16-7-5-14(25)10-18(16)24)30-15-6-8-20-17(11-15)19(12-21(23)26)27-28(20)22-4-2-3-9-29-22/h5-8,10-13,22H,2-4,9H2,1H3/b21-12-
InChIKeySPNJQFKGDFKXPE-MTJSOVHGSA-N
XLogP7.33
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.77
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-bromo-2-fluoroethenyl]-5-[1-(2-chloro-4-fluorophenyl)ethoxy]-1-(oxan-2-yl)indazole?
The IUPAC name of 3-[(E)-2-bromo-2-fluoroethenyl]-5-[1-(2-chloro-4-fluorophenyl)ethoxy]-1-(oxan-2-yl)indazole (CID 135298202) is 3-[(E)-2-bromo-2-fluoroethenyl]-5-[1-(2-chloro-4-fluorophenyl)ethoxy]-1-(oxan-2-yl)indazole.
What is the SMILES notation for 3-[(E)-2-bromo-2-fluoroethenyl]-5-[1-(2-chloro-4-fluorophenyl)ethoxy]-1-(oxan-2-yl)indazole?
The canonical SMILES for 3-[(E)-2-bromo-2-fluoroethenyl]-5-[1-(2-chloro-4-fluorophenyl)ethoxy]-1-(oxan-2-yl)indazole is CC(Oc1ccc2c(c1)c(/C=C(\F)Br)nn2C1CCCCO1)c1ccc(F)cc1Cl.
What is the InChIKey of 3-[(E)-2-bromo-2-fluoroethenyl]-5-[1-(2-chloro-4-fluorophenyl)ethoxy]-1-(oxan-2-yl)indazole?
The InChIKey is SPNJQFKGDFKXPE-MTJSOVHGSA-N. The full InChI is InChI=1S/C22H20BrClF2N2O2/c1-13(16-7-5-14(25)10-18(16)24)30-15-6-8-20-17(11-15)19(12-21(23)26)27-28(20)22-4-2-3-9-29-22/h5-8,10-13,22H,2-4,9H2,1H3/b21-12-.
What are the key properties of 3-[(E)-2-bromo-2-fluoroethenyl]-5-[1-(2-chloro-4-fluorophenyl)ethoxy]-1-(oxan-2-yl)indazole?
3-[(E)-2-bromo-2-fluoroethenyl]-5-[1-(2-chloro-4-fluorophenyl)ethoxy]-1-(oxan-2-yl)indazole has a molecular weight of 497.77 g/mol, XLogP of 7.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-bromo-2-fluoroethenyl]-5-[1-(2-chloro-4-fluorophenyl)ethoxy]-1-(oxan-2-yl)indazole is sourced from PubChem (CID 135298202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).