2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(oxolan-2-ylmethyl)indol-3-yl]ethanol

C28H23F4N3O2 — CID 24961650

IUPAC2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(oxolan-2-ylmethyl)indol-3-yl]ethanol
SMILESOC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)(c1cn(CC2CCCO2)c2ccccc12)C(F)(F)F
InChIInChI=1S/C28H23F4N3O2/c29-20-8-10-21(11-9-20)35-25-12-7-19(14-18(25)15-33-35)27(36,28(30,31)32)24-17-34(16-22-4-3-13-37-22)26-6-2-1-5-23(24)26/h1-2,5-12,14-15,17,22,36H,3-4,13,16H2
InChIKeyJKQQJVARBXAZFF-UHFFFAOYSA-N
MW509.50 g/mol
LogP6.10
Rot. Bonds5

About 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(oxolan-2-ylmethyl)indol-3-yl]ethanol

2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(oxolan-2-ylmethyl)indol-3-yl]ethanol (PubChem CID 24961650) has the molecular formula C28H23F4N3O2 and a molecular weight of 509.50 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(oxolan-2-ylmethyl)indol-3-yl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(oxolan-2-ylmethyl)indol-3-yl]ethanol
PubChem CID24961650
Molecular FormulaC28H23F4N3O2
Molecular Weight509.50 g/mol
Exact Mass509.17
IUPAC Name2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(oxolan-2-ylmethyl)indol-3-yl]ethanol
SMILESOC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)(c1cn(CC2CCCO2)c2ccccc12)C(F)(F)F
InChIInChI=1S/C28H23F4N3O2/c29-20-8-10-21(11-9-20)35-25-12-7-19(14-18(25)15-33-35)27(36,28(30,31)32)24-17-34(16-22-4-3-13-37-22)26-6-2-1-5-23(24)26/h1-2,5-12,14-15,17,22,36H,3-4,13,16H2
InChIKeyJKQQJVARBXAZFF-UHFFFAOYSA-N
XLogP6.10
TPSA52.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.50
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(oxolan-2-ylmethyl)indol-3-yl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(oxolan-2-ylmethyl)indol-3-yl]ethanol (CID 24961650) is 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(oxolan-2-ylmethyl)indol-3-yl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(oxolan-2-ylmethyl)indol-3-yl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(oxolan-2-ylmethyl)indol-3-yl]ethanol is OC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)(c1cn(CC2CCCO2)c2ccccc12)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(oxolan-2-ylmethyl)indol-3-yl]ethanol?
The InChIKey is JKQQJVARBXAZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4N3O2/c29-20-8-10-21(11-9-20)35-25-12-7-19(14-18(25)15-33-35)27(36,28(30,31)32)24-17-34(16-22-4-3-13-37-22)26-6-2-1-5-23(24)26/h1-2,5-12,14-15,17,22,36H,3-4,13,16H2.
What are the key properties of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(oxolan-2-ylmethyl)indol-3-yl]ethanol?
2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(oxolan-2-ylmethyl)indol-3-yl]ethanol has a molecular weight of 509.50 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(oxolan-2-ylmethyl)indol-3-yl]ethanol is sourced from PubChem (CID 24961650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).