1-(1-but-3-enylindol-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol

C27H21F4N3O — CID 24957615

IUPAC1-(1-but-3-enylindol-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol
SMILESC=CCCn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2ccccc21
InChIInChI=1S/C27H21F4N3O/c1-2-3-14-33-17-23(22-6-4-5-7-25(22)33)26(35,27(29,30)31)19-8-13-24-18(15-19)16-32-34(24)21-11-9-20(28)10-12-21/h2,4-13,15-17,35H,1,3,14H2
InChIKeyZYTMCZHHLQPZKA-UHFFFAOYSA-N
MW479.48 g/mol
LogP6.49
Rot. Bonds6

About 1-(1-but-3-enylindol-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol

1-(1-but-3-enylindol-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol (PubChem CID 24957615) has the molecular formula C27H21F4N3O and a molecular weight of 479.48 g/mol. Its IUPAC name is 1-(1-but-3-enylindol-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol.

Molecular Properties

Compound Name1-(1-but-3-enylindol-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol
PubChem CID24957615
Molecular FormulaC27H21F4N3O
Molecular Weight479.48 g/mol
Exact Mass479.16
IUPAC Name1-(1-but-3-enylindol-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol
SMILESC=CCCn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2ccccc21
InChIInChI=1S/C27H21F4N3O/c1-2-3-14-33-17-23(22-6-4-5-7-25(22)33)26(35,27(29,30)31)19-8-13-24-18(15-19)16-32-34(24)21-11-9-20(28)10-12-21/h2,4-13,15-17,35H,1,3,14H2
InChIKeyZYTMCZHHLQPZKA-UHFFFAOYSA-N
XLogP6.49
TPSA42.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.48
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-but-3-enylindol-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?
The IUPAC name of 1-(1-but-3-enylindol-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol (CID 24957615) is 1-(1-but-3-enylindol-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol.
What is the SMILES notation for 1-(1-but-3-enylindol-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?
The canonical SMILES for 1-(1-but-3-enylindol-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol is C=CCCn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2ccccc21.
What is the InChIKey of 1-(1-but-3-enylindol-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?
The InChIKey is ZYTMCZHHLQPZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N3O/c1-2-3-14-33-17-23(22-6-4-5-7-25(22)33)26(35,27(29,30)31)19-8-13-24-18(15-19)16-32-34(24)21-11-9-20(28)10-12-21/h2,4-13,15-17,35H,1,3,14H2.
What are the key properties of 1-(1-but-3-enylindol-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?
1-(1-but-3-enylindol-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol has a molecular weight of 479.48 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-but-3-enylindol-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol is sourced from PubChem (CID 24957615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).