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

C29H26F4N4O2 — CID 24961651

IUPAC2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(2-morpholin-4-ylethyl)indol-3-yl]ethanol
SMILESOC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)(c1cn(CCN2CCOCC2)c2ccccc12)C(F)(F)F
InChIInChI=1S/C29H26F4N4O2/c30-22-6-8-23(9-7-22)37-26-10-5-21(17-20(26)18-34-37)28(38,29(31,32)33)25-19-36(27-4-2-1-3-24(25)27)12-11-35-13-15-39-16-14-35/h1-10,17-19,38H,11-16H2
InChIKeyWTOYVZUYFHSOIB-UHFFFAOYSA-N
MW538.55 g/mol
LogP5.25
Rot. Bonds6

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

2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(2-morpholin-4-ylethyl)indol-3-yl]ethanol (PubChem CID 24961651) has the molecular formula C29H26F4N4O2 and a molecular weight of 538.55 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(2-morpholin-4-ylethyl)indol-3-yl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(2-morpholin-4-ylethyl)indol-3-yl]ethanol
PubChem CID24961651
Molecular FormulaC29H26F4N4O2
Molecular Weight538.55 g/mol
Exact Mass538.20
IUPAC Name2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(2-morpholin-4-ylethyl)indol-3-yl]ethanol
SMILESOC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)(c1cn(CCN2CCOCC2)c2ccccc12)C(F)(F)F
InChIInChI=1S/C29H26F4N4O2/c30-22-6-8-23(9-7-22)37-26-10-5-21(17-20(26)18-34-37)28(38,29(31,32)33)25-19-36(27-4-2-1-3-24(25)27)12-11-35-13-15-39-16-14-35/h1-10,17-19,38H,11-16H2
InChIKeyWTOYVZUYFHSOIB-UHFFFAOYSA-N
XLogP5.25
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.55
LogP ≤ 55.25
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-(4-fluorophenyl)indazol-5-yl]-1-[1-(2-morpholin-4-ylethyl)indol-3-yl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(2-morpholin-4-ylethyl)indol-3-yl]ethanol (CID 24961651) is 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(2-morpholin-4-ylethyl)indol-3-yl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(2-morpholin-4-ylethyl)indol-3-yl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(2-morpholin-4-ylethyl)indol-3-yl]ethanol is OC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)(c1cn(CCN2CCOCC2)c2ccccc12)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(2-morpholin-4-ylethyl)indol-3-yl]ethanol?
The InChIKey is WTOYVZUYFHSOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N4O2/c30-22-6-8-23(9-7-22)37-26-10-5-21(17-20(26)18-34-37)28(38,29(31,32)33)25-19-36(27-4-2-1-3-24(25)27)12-11-35-13-15-39-16-14-35/h1-10,17-19,38H,11-16H2.
What are the key properties of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(2-morpholin-4-ylethyl)indol-3-yl]ethanol?
2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(2-morpholin-4-ylethyl)indol-3-yl]ethanol has a molecular weight of 538.55 g/mol, XLogP of 5.25, 6 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-(4-fluorophenyl)indazol-5-yl]-1-[1-(2-morpholin-4-ylethyl)indol-3-yl]ethanol is sourced from PubChem (CID 24961651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).