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

C27H23F4N3O3 — CID 24957242

IUPAC4-[3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]butane-1,2-diol
SMILESOCC(O)CCn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2ccccc21
InChIInChI=1S/C27H23F4N3O3/c28-19-6-8-20(9-7-19)34-24-10-5-18(13-17(24)14-32-34)26(37,27(29,30)31)23-15-33(12-11-21(36)16-35)25-4-2-1-3-22(23)25/h1-10,13-15,21,35-37H,11-12,16H2
InChIKeyQGKMMEGUKRYLPZ-UHFFFAOYSA-N
MW513.49 g/mol
LogP4.66
Rot. Bonds7

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

4-[3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]butane-1,2-diol (PubChem CID 24957242) has the molecular formula C27H23F4N3O3 and a molecular weight of 513.49 g/mol. Its IUPAC name is 4-[3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]butane-1,2-diol.

Molecular Properties

Compound Name4-[3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]butane-1,2-diol
PubChem CID24957242
Molecular FormulaC27H23F4N3O3
Molecular Weight513.49 g/mol
Exact Mass513.17
IUPAC Name4-[3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]butane-1,2-diol
SMILESOCC(O)CCn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2ccccc21
InChIInChI=1S/C27H23F4N3O3/c28-19-6-8-20(9-7-19)34-24-10-5-18(13-17(24)14-32-34)26(37,27(29,30)31)23-15-33(12-11-21(36)16-35)25-4-2-1-3-22(23)25/h1-10,13-15,21,35-37H,11-12,16H2
InChIKeyQGKMMEGUKRYLPZ-UHFFFAOYSA-N
XLogP4.66
TPSA83.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.49
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]butane-1,2-diol?
The IUPAC name of 4-[3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]butane-1,2-diol (CID 24957242) is 4-[3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]butane-1,2-diol.
What is the SMILES notation for 4-[3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]butane-1,2-diol?
The canonical SMILES for 4-[3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]butane-1,2-diol is OCC(O)CCn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2ccccc21.
What is the InChIKey of 4-[3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]butane-1,2-diol?
The InChIKey is QGKMMEGUKRYLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N3O3/c28-19-6-8-20(9-7-19)34-24-10-5-18(13-17(24)14-32-34)26(37,27(29,30)31)23-15-33(12-11-21(36)16-35)25-4-2-1-3-22(23)25/h1-10,13-15,21,35-37H,11-12,16H2.
What are the key properties of 4-[3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]butane-1,2-diol?
4-[3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]butane-1,2-diol has a molecular weight of 513.49 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]butane-1,2-diol is sourced from PubChem (CID 24957242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).