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

C27H22FN3O3 — CID 155284967

IUPAC4-[5-(4-fluorophenyl)-6-(oxan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c(C3CCCOC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C27H22FN3O3/c28-20-7-9-21(10-8-20)31-24-12-19-14-29-30-23(19)13-22(24)25(26(31)18-2-1-11-34-15-18)16-3-5-17(6-4-16)27(32)33/h3-10,12-14,18H,1-2,11,15H2,(H,29,30)(H,32,33)
InChIKeyFFDCTEBNTMKTMX-UHFFFAOYSA-N
MW455.49 g/mol
LogP5.91
Rot. Bonds4

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

4-[5-(4-fluorophenyl)-6-(oxan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 155284967) has the molecular formula C27H22FN3O3 and a molecular weight of 455.49 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6-(oxan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-(oxan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
PubChem CID155284967
Molecular FormulaC27H22FN3O3
Molecular Weight455.49 g/mol
Exact Mass455.16
IUPAC Name4-[5-(4-fluorophenyl)-6-(oxan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c(C3CCCOC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C27H22FN3O3/c28-20-7-9-21(10-8-20)31-24-12-19-14-29-30-23(19)13-22(24)25(26(31)18-2-1-11-34-15-18)16-3-5-17(6-4-16)27(32)33/h3-10,12-14,18H,1-2,11,15H2,(H,29,30)(H,32,33)
InChIKeyFFDCTEBNTMKTMX-UHFFFAOYSA-N
XLogP5.91
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.49
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[5-(4-fluorophenyl)-6-(oxan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid with MolForge

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Related Compounds

CID 146001223
CID 146001223
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3-fluoro-5-[[6-(2-methyl-1H-indazol-6-yl)indol-1-yl]methyl]benzoic acid
CID 146000638
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4-((7-Fluoro-1-(tetrahydro-2H-pyran-2-yl)pyrazolo[4,3-b]indol-4(1H)-yl)methyl)benzoic acid
CID 89996987
4-[3-(6-fluoro-9H-carbazol-3-yl)triazol-4-yl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-6-(oxan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The IUPAC name of 4-[5-(4-fluorophenyl)-6-(oxan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 155284967) is 4-[5-(4-fluorophenyl)-6-(oxan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-6-(oxan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The canonical SMILES for 4-[5-(4-fluorophenyl)-6-(oxan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is O=C(O)c1ccc(-c2c(C3CCCOC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-6-(oxan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The InChIKey is FFDCTEBNTMKTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O3/c28-20-7-9-21(10-8-20)31-24-12-19-14-29-30-23(19)13-22(24)25(26(31)18-2-1-11-34-15-18)16-3-5-17(6-4-16)27(32)33/h3-10,12-14,18H,1-2,11,15H2,(H,29,30)(H,32,33).
What are the key properties of 4-[5-(4-fluorophenyl)-6-(oxan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
4-[5-(4-fluorophenyl)-6-(oxan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 455.49 g/mol, XLogP of 5.91, 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-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 155284967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).