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

C29H28FN3O2 — CID 155318322

IUPAC2-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C29H28FN3O2/c1-29(2,34)21-5-3-18(4-6-21)27-24-16-25-20(17-31-32-25)15-26(24)33(23-9-7-22(30)8-10-23)28(27)19-11-13-35-14-12-19/h3-10,15-17,19,34H,11-14H2,1-2H3,(H,31,32)
InChIKeyLOKLXBRDEHPJFB-UHFFFAOYSA-N
MW469.56 g/mol
LogP6.43
Rot. Bonds4

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

2-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]propan-2-ol (PubChem CID 155318322) has the molecular formula C29H28FN3O2 and a molecular weight of 469.56 g/mol. Its IUPAC name is 2-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]propan-2-ol
PubChem CID155318322
Molecular FormulaC29H28FN3O2
Molecular Weight469.56 g/mol
Exact Mass469.22
IUPAC Name2-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C29H28FN3O2/c1-29(2,34)21-5-3-18(4-6-21)27-24-16-25-20(17-31-32-25)15-26(24)33(23-9-7-22(30)8-10-23)28(27)19-11-13-35-14-12-19/h3-10,15-17,19,34H,11-14H2,1-2H3,(H,31,32)
InChIKeyLOKLXBRDEHPJFB-UHFFFAOYSA-N
XLogP6.43
TPSA63.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.56
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]propan-2-ol (CID 155318322) is 2-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]propan-2-ol is CC(C)(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1.
What is the InChIKey of 2-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]propan-2-ol?
The InChIKey is LOKLXBRDEHPJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O2/c1-29(2,34)21-5-3-18(4-6-21)27-24-16-25-20(17-31-32-25)15-26(24)33(23-9-7-22(30)8-10-23)28(27)19-11-13-35-14-12-19/h3-10,15-17,19,34H,11-14H2,1-2H3,(H,31,32).
What are the key properties of 2-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]propan-2-ol?
2-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]propan-2-ol has a molecular weight of 469.56 g/mol, XLogP of 6.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]propan-2-ol is sourced from PubChem (CID 155318322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).