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

C30H28F4N4O2 — CID 24962383

IUPAC2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(3-morpholin-4-ylpropyl)indol-3-yl]ethanol
SMILESOC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)(c1cn(CCCN2CCOCC2)c2ccccc12)C(F)(F)F
InChIInChI=1S/C30H28F4N4O2/c31-23-7-9-24(10-8-23)38-27-11-6-22(18-21(27)19-35-38)29(39,30(32,33)34)26-20-37(28-5-2-1-4-25(26)28)13-3-12-36-14-16-40-17-15-36/h1-2,4-11,18-20,39H,3,12-17H2
InChIKeyGGFLPGBEGSUFHH-UHFFFAOYSA-N
MW552.57 g/mol
LogP5.64
Rot. Bonds7

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

2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(3-morpholin-4-ylpropyl)indol-3-yl]ethanol (PubChem CID 24962383) has the molecular formula C30H28F4N4O2 and a molecular weight of 552.57 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(3-morpholin-4-ylpropyl)indol-3-yl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(3-morpholin-4-ylpropyl)indol-3-yl]ethanol
PubChem CID24962383
Molecular FormulaC30H28F4N4O2
Molecular Weight552.57 g/mol
Exact Mass552.21
IUPAC Name2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(3-morpholin-4-ylpropyl)indol-3-yl]ethanol
SMILESOC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)(c1cn(CCCN2CCOCC2)c2ccccc12)C(F)(F)F
InChIInChI=1S/C30H28F4N4O2/c31-23-7-9-24(10-8-23)38-27-11-6-22(18-21(27)19-35-38)29(39,30(32,33)34)26-20-37(28-5-2-1-4-25(26)28)13-3-12-36-14-16-40-17-15-36/h1-2,4-11,18-20,39H,3,12-17H2
InChIKeyGGFLPGBEGSUFHH-UHFFFAOYSA-N
XLogP5.64
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.57
LogP ≤ 55.64
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-(3-morpholin-4-ylpropyl)indol-3-yl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(3-morpholin-4-ylpropyl)indol-3-yl]ethanol (CID 24962383) is 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(3-morpholin-4-ylpropyl)indol-3-yl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(3-morpholin-4-ylpropyl)indol-3-yl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(3-morpholin-4-ylpropyl)indol-3-yl]ethanol is OC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)(c1cn(CCCN2CCOCC2)c2ccccc12)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(3-morpholin-4-ylpropyl)indol-3-yl]ethanol?
The InChIKey is GGFLPGBEGSUFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4N4O2/c31-23-7-9-24(10-8-23)38-27-11-6-22(18-21(27)19-35-38)29(39,30(32,33)34)26-20-37(28-5-2-1-4-25(26)28)13-3-12-36-14-16-40-17-15-36/h1-2,4-11,18-20,39H,3,12-17H2.
What are the key properties of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(3-morpholin-4-ylpropyl)indol-3-yl]ethanol?
2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(3-morpholin-4-ylpropyl)indol-3-yl]ethanol has a molecular weight of 552.57 g/mol, XLogP of 5.64, 7 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-(3-morpholin-4-ylpropyl)indol-3-yl]ethanol is sourced from PubChem (CID 24962383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).