3-[6-bromo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]propane-1,2-diol

C26H20BrF4N3O3 — CID 24957618

IUPAC3-[6-bromo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]propane-1,2-diol
SMILESOCC(O)Cn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2ccc(Br)cc21
InChIInChI=1S/C26H20BrF4N3O3/c27-17-2-7-21-22(13-33(24(21)10-17)12-20(36)14-35)25(37,26(29,30)31)16-1-8-23-15(9-16)11-32-34(23)19-5-3-18(28)4-6-19/h1-11,13,20,35-37H,12,14H2
InChIKeyHCEZCUKGQGHDLJ-UHFFFAOYSA-N
MW578.36 g/mol
LogP5.03
Rot. Bonds6

About 3-[6-bromo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]propane-1,2-diol

3-[6-bromo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]propane-1,2-diol (PubChem CID 24957618) has the molecular formula C26H20BrF4N3O3 and a molecular weight of 578.36 g/mol. Its IUPAC name is 3-[6-bromo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[6-bromo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]propane-1,2-diol
PubChem CID24957618
Molecular FormulaC26H20BrF4N3O3
Molecular Weight578.36 g/mol
Exact Mass577.06
IUPAC Name3-[6-bromo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]propane-1,2-diol
SMILESOCC(O)Cn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2ccc(Br)cc21
InChIInChI=1S/C26H20BrF4N3O3/c27-17-2-7-21-22(13-33(24(21)10-17)12-20(36)14-35)25(37,26(29,30)31)16-1-8-23-15(9-16)11-32-34(23)19-5-3-18(28)4-6-19/h1-11,13,20,35-37H,12,14H2
InChIKeyHCEZCUKGQGHDLJ-UHFFFAOYSA-N
XLogP5.03
TPSA83.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.36
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-bromo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]propane-1,2-diol?
The IUPAC name of 3-[6-bromo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]propane-1,2-diol (CID 24957618) is 3-[6-bromo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]propane-1,2-diol.
What is the SMILES notation for 3-[6-bromo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]propane-1,2-diol?
The canonical SMILES for 3-[6-bromo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]propane-1,2-diol is OCC(O)Cn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2ccc(Br)cc21.
What is the InChIKey of 3-[6-bromo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]propane-1,2-diol?
The InChIKey is HCEZCUKGQGHDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrF4N3O3/c27-17-2-7-21-22(13-33(24(21)10-17)12-20(36)14-35)25(37,26(29,30)31)16-1-8-23-15(9-16)11-32-34(23)19-5-3-18(28)4-6-19/h1-11,13,20,35-37H,12,14H2.
What are the key properties of 3-[6-bromo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]propane-1,2-diol?
3-[6-bromo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]propane-1,2-diol has a molecular weight of 578.36 g/mol, XLogP of 5.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-bromo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]propane-1,2-diol is sourced from PubChem (CID 24957618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).