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

C26H22FN3O2 — CID 155317912

IUPAC4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenol
SMILESOc1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C26H22FN3O2/c27-19-3-5-20(6-4-19)30-24-13-18-15-28-29-23(18)14-22(24)25(16-1-7-21(31)8-2-16)26(30)17-9-11-32-12-10-17/h1-8,13-15,17,31H,9-12H2,(H,28,29)
InChIKeyGADRMUAXDIAONI-UHFFFAOYSA-N
MW427.48 g/mol
LogP5.91
Rot. Bonds3

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

4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenol (PubChem CID 155317912) has the molecular formula C26H22FN3O2 and a molecular weight of 427.48 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenol.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenol
PubChem CID155317912
Molecular FormulaC26H22FN3O2
Molecular Weight427.48 g/mol
Exact Mass427.17
IUPAC Name4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenol
SMILESOc1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C26H22FN3O2/c27-19-3-5-20(6-4-19)30-24-13-18-15-28-29-23(18)14-22(24)25(16-1-7-21(31)8-2-16)26(30)17-9-11-32-12-10-17/h1-8,13-15,17,31H,9-12H2,(H,28,29)
InChIKeyGADRMUAXDIAONI-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-[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
4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[(E)-hydroxyiminomethyl]indol-1-yl]-3-fluorophenol
CID 136389868
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-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-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol
CID 137116013
4-[(2S,8aS)-7-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-1,2,3,5,6,8a-hexahydroindolizin-2-yl]phenol
CID 139985666
4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(hydroxyiminomethyl)indol-1-yl]-3-fluorophenol
CID 140566185
4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)-3-(trifluoromethyl)phenol
CID 142445439
4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)-2-(trifluoromethyl)phenol
CID 142445477

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenol?
The IUPAC name of 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenol (CID 155317912) is 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenol.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenol?
The canonical SMILES for 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenol is Oc1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenol?
The InChIKey is GADRMUAXDIAONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O2/c27-19-3-5-20(6-4-19)30-24-13-18-15-28-29-23(18)14-22(24)25(16-1-7-21(31)8-2-16)26(30)17-9-11-32-12-10-17/h1-8,13-15,17,31H,9-12H2,(H,28,29).
What are the key properties of 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenol?
4-[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 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenol is sourced from PubChem (CID 155317912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).