2,2,2-trifluoro-1-[1-(1-methylimidazol-4-yl)indazol-5-yl]-1-(1-methylindol-3-yl)ethanol

C22H18F3N5O — CID 24960922

IUPAC2,2,2-trifluoro-1-[1-(1-methylimidazol-4-yl)indazol-5-yl]-1-(1-methylindol-3-yl)ethanol
SMILESCn1cnc(-n2ncc3cc(C(O)(c4cn(C)c5ccccc45)C(F)(F)F)ccc32)c1
InChIInChI=1S/C22H18F3N5O/c1-28-12-20(26-13-28)30-18-8-7-15(9-14(18)10-27-30)21(31,22(23,24)25)17-11-29(2)19-6-4-3-5-16(17)19/h3-13,31H,1-2H3
InChIKeyJPULBKGHWUOCDE-UHFFFAOYSA-N
MW425.41 g/mol
LogP4.05
Rot. Bonds3

About 2,2,2-trifluoro-1-[1-(1-methylimidazol-4-yl)indazol-5-yl]-1-(1-methylindol-3-yl)ethanol

2,2,2-trifluoro-1-[1-(1-methylimidazol-4-yl)indazol-5-yl]-1-(1-methylindol-3-yl)ethanol (PubChem CID 24960922) has the molecular formula C22H18F3N5O and a molecular weight of 425.41 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(1-methylimidazol-4-yl)indazol-5-yl]-1-(1-methylindol-3-yl)ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(1-methylimidazol-4-yl)indazol-5-yl]-1-(1-methylindol-3-yl)ethanol
PubChem CID24960922
Molecular FormulaC22H18F3N5O
Molecular Weight425.41 g/mol
Exact Mass425.15
IUPAC Name2,2,2-trifluoro-1-[1-(1-methylimidazol-4-yl)indazol-5-yl]-1-(1-methylindol-3-yl)ethanol
SMILESCn1cnc(-n2ncc3cc(C(O)(c4cn(C)c5ccccc45)C(F)(F)F)ccc32)c1
InChIInChI=1S/C22H18F3N5O/c1-28-12-20(26-13-28)30-18-8-7-15(9-14(18)10-27-30)21(31,22(23,24)25)17-11-29(2)19-6-4-3-5-16(17)19/h3-13,31H,1-2H3
InChIKeyJPULBKGHWUOCDE-UHFFFAOYSA-N
XLogP4.05
TPSA60.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-(1-methylimidazol-4-yl)indazol-5-yl]-1-(1-methylindol-3-yl)ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[1-(1-methylimidazol-4-yl)indazol-5-yl]-1-(1-methylindol-3-yl)ethanol (CID 24960922) is 2,2,2-trifluoro-1-[1-(1-methylimidazol-4-yl)indazol-5-yl]-1-(1-methylindol-3-yl)ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(1-methylimidazol-4-yl)indazol-5-yl]-1-(1-methylindol-3-yl)ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(1-methylimidazol-4-yl)indazol-5-yl]-1-(1-methylindol-3-yl)ethanol is Cn1cnc(-n2ncc3cc(C(O)(c4cn(C)c5ccccc45)C(F)(F)F)ccc32)c1.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(1-methylimidazol-4-yl)indazol-5-yl]-1-(1-methylindol-3-yl)ethanol?
The InChIKey is JPULBKGHWUOCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O/c1-28-12-20(26-13-28)30-18-8-7-15(9-14(18)10-27-30)21(31,22(23,24)25)17-11-29(2)19-6-4-3-5-16(17)19/h3-13,31H,1-2H3.
What are the key properties of 2,2,2-trifluoro-1-[1-(1-methylimidazol-4-yl)indazol-5-yl]-1-(1-methylindol-3-yl)ethanol?
2,2,2-trifluoro-1-[1-(1-methylimidazol-4-yl)indazol-5-yl]-1-(1-methylindol-3-yl)ethanol has a molecular weight of 425.41 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-(1-methylimidazol-4-yl)indazol-5-yl]-1-(1-methylindol-3-yl)ethanol is sourced from PubChem (CID 24960922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).