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

C27H22FN3O3 — CID 155317853

IUPAC3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)c1
InChIInChI=1S/C27H22FN3O3/c28-20-4-6-21(7-5-20)31-24-13-19-15-29-30-23(19)14-22(24)25(26(31)16-8-10-34-11-9-16)17-2-1-3-18(12-17)27(32)33/h1-7,12-16H,8-11H2,(H,29,30)(H,32,33)
InChIKeyAHHRDGKRGCYEJI-UHFFFAOYSA-N
MW455.49 g/mol
LogP5.91
Rot. Bonds4

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

3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 155317853) has the molecular formula C27H22FN3O3 and a molecular weight of 455.49 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
PubChem CID155317853
Molecular FormulaC27H22FN3O3
Molecular Weight455.49 g/mol
Exact Mass455.16
IUPAC Name3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)c1
InChIInChI=1S/C27H22FN3O3/c28-20-4-6-21(7-5-20)31-24-13-19-15-29-30-23(19)14-22(24)25(26(31)16-8-10-34-11-9-16)17-2-1-3-18(12-17)27(32)33/h1-7,12-16H,8-11H2,(H,29,30)(H,32,33)
InChIKeyAHHRDGKRGCYEJI-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 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]benzoic acid?
The IUPAC name of 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 155317853) is 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The canonical SMILES for 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is O=C(O)c1cccc(-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]benzoic acid?
The InChIKey is AHHRDGKRGCYEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O3/c28-20-4-6-21(7-5-20)31-24-13-19-15-29-30-23(19)14-22(24)25(26(31)16-8-10-34-11-9-16)17-2-1-3-18(12-17)27(32)33/h1-7,12-16H,8-11H2,(H,29,30)(H,32,33).
What are the key properties of 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
3-[5-(4-fluorophenyl)-6-(oxan-4-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 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 155317853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).