3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenol

C26H22FN3O2 — CID 155318052

IUPAC3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenol
SMILESOc1cccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)c1
InChIInChI=1S/C26H22FN3O2/c27-19-4-6-20(7-5-19)30-24-13-18-15-28-29-23(18)14-22(24)25(17-2-1-3-21(31)12-17)26(30)16-8-10-32-11-9-16/h1-7,12-16,31H,8-11H2,(H,28,29)
InChIKeyJYGREIMNSXZJPZ-UHFFFAOYSA-N
MW427.48 g/mol
LogP5.91
Rot. Bonds3

About 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenol

3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenol (PubChem CID 155318052) has the molecular formula C26H22FN3O2 and a molecular weight of 427.48 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenol.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenol
PubChem CID155318052
Molecular FormulaC26H22FN3O2
Molecular Weight427.48 g/mol
Exact Mass427.17
IUPAC Name3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenol
SMILESOc1cccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)c1
InChIInChI=1S/C26H22FN3O2/c27-19-4-6-20(7-5-19)30-24-13-18-15-28-29-23(18)14-22(24)25(17-2-1-3-21(31)12-17)26(30)16-8-10-32-11-9-16/h1-7,12-16,31H,8-11H2,(H,28,29)
InChIKeyJYGREIMNSXZJPZ-UHFFFAOYSA-N
XLogP5.91
TPSA63.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.48
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol
CID 142445494
3-{2-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2,3,4,9-tetrahydro-1H-beta-carbolin-1-yl}phenol
CID 16192333
3-[4-Amino-1-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]indolizin-2-yl]ethyl]indazol-3-yl]-5-fluorophenol
CID 118573416
9-Ethyl-6-[5-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]carbazol-3-ol
CID 132069914
3-fluoro-5-[2-[6-methyl-5-(3-methylphenyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol
CID 137034026
3-[2-[5-(3-aminophenyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol
CID 137087586
3-fluoro-5-[2-[5-(3-hydroxyphenyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]phenol
CID 137103051
3-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenol
CID 137103275
3-fluoro-5-[2-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]phenol
CID 137113537
3-fluoro-5-[2-(5-pyridin-3-yl-1H-indazol-3-yl)-1H-indol-4-yl]phenol
CID 137115295
3-fluoro-5-[2-(5-pyridin-2-yl-1H-indazol-3-yl)-1H-indol-4-yl]phenol
CID 137115546
3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-indol-4-yl]phenol
CID 137115763

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenol?
The IUPAC name of 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenol (CID 155318052) is 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenol.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenol?
The canonical SMILES for 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenol is Oc1cccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)c1.
What is the InChIKey of 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenol?
The InChIKey is JYGREIMNSXZJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O2/c27-19-4-6-20(7-5-19)30-24-13-18-15-28-29-23(18)14-22(24)25(17-2-1-3-21(31)12-17)26(30)16-8-10-32-11-9-16/h1-7,12-16,31H,8-11H2,(H,28,29).
What are the key properties of 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenol?
3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenol has a molecular weight of 427.48 g/mol, XLogP of 5.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenol is sourced from PubChem (CID 155318052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).