1-(6-bromo-1-prop-2-enylindol-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol

C26H18BrF4N3O — CID 24957617

IUPAC1-(6-bromo-1-prop-2-enylindol-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol
SMILESC=CCn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2ccc(Br)cc21
InChIInChI=1S/C26H18BrF4N3O/c1-2-11-33-15-22(21-9-4-18(27)13-24(21)33)25(35,26(29,30)31)17-3-10-23-16(12-17)14-32-34(23)20-7-5-19(28)6-8-20/h2-10,12-15,35H,1,11H2
InChIKeyWERPBGQVCMVVSX-UHFFFAOYSA-N
MW544.35 g/mol
LogP6.87
Rot. Bonds5

About 1-(6-bromo-1-prop-2-enylindol-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol

1-(6-bromo-1-prop-2-enylindol-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol (PubChem CID 24957617) has the molecular formula C26H18BrF4N3O and a molecular weight of 544.35 g/mol. Its IUPAC name is 1-(6-bromo-1-prop-2-enylindol-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol.

Molecular Properties

Compound Name1-(6-bromo-1-prop-2-enylindol-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol
PubChem CID24957617
Molecular FormulaC26H18BrF4N3O
Molecular Weight544.35 g/mol
Exact Mass543.06
IUPAC Name1-(6-bromo-1-prop-2-enylindol-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol
SMILESC=CCn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2ccc(Br)cc21
InChIInChI=1S/C26H18BrF4N3O/c1-2-11-33-15-22(21-9-4-18(27)13-24(21)33)25(35,26(29,30)31)17-3-10-23-16(12-17)14-32-34(23)20-7-5-19(28)6-8-20/h2-10,12-15,35H,1,11H2
InChIKeyWERPBGQVCMVVSX-UHFFFAOYSA-N
XLogP6.87
TPSA42.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.35
LogP ≤ 56.87
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-(6-bromo-1-prop-2-enylindol-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?
The IUPAC name of 1-(6-bromo-1-prop-2-enylindol-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol (CID 24957617) is 1-(6-bromo-1-prop-2-enylindol-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol.
What is the SMILES notation for 1-(6-bromo-1-prop-2-enylindol-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?
The canonical SMILES for 1-(6-bromo-1-prop-2-enylindol-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol is C=CCn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2ccc(Br)cc21.
What is the InChIKey of 1-(6-bromo-1-prop-2-enylindol-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?
The InChIKey is WERPBGQVCMVVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrF4N3O/c1-2-11-33-15-22(21-9-4-18(27)13-24(21)33)25(35,26(29,30)31)17-3-10-23-16(12-17)14-32-34(23)20-7-5-19(28)6-8-20/h2-10,12-15,35H,1,11H2.
What are the key properties of 1-(6-bromo-1-prop-2-enylindol-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?
1-(6-bromo-1-prop-2-enylindol-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol has a molecular weight of 544.35 g/mol, XLogP of 6.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-1-prop-2-enylindol-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol is sourced from PubChem (CID 24957617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).