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

C27H24FN3O2 — CID 155318192

IUPAC[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]methanol
SMILESOCc1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C27H24FN3O2/c28-21-5-7-22(8-6-21)31-25-13-20-15-29-30-24(20)14-23(25)26(18-3-1-17(16-32)2-4-18)27(31)19-9-11-33-12-10-19/h1-8,13-15,19,32H,9-12,16H2,(H,29,30)
InChIKeyNSCYWJZISRXOTC-UHFFFAOYSA-N
MW441.51 g/mol
LogP5.70
Rot. Bonds4

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

[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]methanol (PubChem CID 155318192) has the molecular formula C27H24FN3O2 and a molecular weight of 441.51 g/mol. Its IUPAC name is [4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]methanol
PubChem CID155318192
Molecular FormulaC27H24FN3O2
Molecular Weight441.51 g/mol
Exact Mass441.19
IUPAC Name[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]methanol
SMILESOCc1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C27H24FN3O2/c28-21-5-7-22(8-6-21)31-25-13-20-15-29-30-24(20)14-23(25)26(18-3-1-17(16-32)2-4-18)27(31)19-9-11-33-12-10-19/h1-8,13-15,19,32H,9-12,16H2,(H,29,30)
InChIKeyNSCYWJZISRXOTC-UHFFFAOYSA-N
XLogP5.70
TPSA63.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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]phenyl]methanol?
The IUPAC name of [4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]methanol (CID 155318192) is [4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]methanol.
What is the SMILES notation for [4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]methanol?
The canonical SMILES for [4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]methanol is OCc1ccc(-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]phenyl]methanol?
The InChIKey is NSCYWJZISRXOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O2/c28-21-5-7-22(8-6-21)31-25-13-20-15-29-30-24(20)14-23(25)26(18-3-1-17(16-32)2-4-18)27(31)19-9-11-33-12-10-19/h1-8,13-15,19,32H,9-12,16H2,(H,29,30).
What are the key properties of [4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]methanol?
[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]methanol has a molecular weight of 441.51 g/mol, XLogP of 5.70, 4 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]phenyl]methanol is sourced from PubChem (CID 155318192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).