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

C25H22FN3O2Si — CID 155640255

IUPAC4-[5-(4-fluorophenyl)-6-trimethylsilyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESC[Si](C)(C)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C25H22FN3O2Si/c1-32(2,3)24-23(15-4-6-16(7-5-15)25(30)31)20-13-21-17(14-27-28-21)12-22(20)29(24)19-10-8-18(26)9-11-19/h4-14H,1-3H3,(H,27,28)(H,30,31)
InChIKeyDMOITKMBLYACGX-UHFFFAOYSA-N
MW443.55 g/mol
LogP5.56
Rot. Bonds4

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

4-[5-(4-fluorophenyl)-6-trimethylsilyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 155640255) has the molecular formula C25H22FN3O2Si and a molecular weight of 443.55 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6-trimethylsilyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-trimethylsilyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
PubChem CID155640255
Molecular FormulaC25H22FN3O2Si
Molecular Weight443.55 g/mol
Exact Mass443.15
IUPAC Name4-[5-(4-fluorophenyl)-6-trimethylsilyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESC[Si](C)(C)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C25H22FN3O2Si/c1-32(2,3)24-23(15-4-6-16(7-5-15)25(30)31)20-13-21-17(14-27-28-21)12-22(20)29(24)19-10-8-18(26)9-11-19/h4-14H,1-3H3,(H,27,28)(H,30,31)
InChIKeyDMOITKMBLYACGX-UHFFFAOYSA-N
XLogP5.56
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-6-trimethylsilyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The IUPAC name of 4-[5-(4-fluorophenyl)-6-trimethylsilyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 155640255) is 4-[5-(4-fluorophenyl)-6-trimethylsilyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-6-trimethylsilyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The canonical SMILES for 4-[5-(4-fluorophenyl)-6-trimethylsilyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is C[Si](C)(C)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-6-trimethylsilyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The InChIKey is DMOITKMBLYACGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O2Si/c1-32(2,3)24-23(15-4-6-16(7-5-15)25(30)31)20-13-21-17(14-27-28-21)12-22(20)29(24)19-10-8-18(26)9-11-19/h4-14H,1-3H3,(H,27,28)(H,30,31).
What are the key properties of 4-[5-(4-fluorophenyl)-6-trimethylsilyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
4-[5-(4-fluorophenyl)-6-trimethylsilyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 443.55 g/mol, XLogP of 5.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-6-trimethylsilyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 155640255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).