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

C23H16FN3O4S — CID 155284982

IUPAC4-[5-(4-fluorophenyl)-6-methylsulfonyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCS(=O)(=O)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C23H16FN3O4S/c1-32(30,31)22-21(13-2-4-14(5-3-13)23(28)29)18-11-19-15(12-25-26-19)10-20(18)27(22)17-8-6-16(24)7-9-17/h2-12H,1H3,(H,25,26)(H,28,29)
InChIKeyJQIISKBSPVASHR-UHFFFAOYSA-N
MW449.46 g/mol
LogP4.41
Rot. Bonds4

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

4-[5-(4-fluorophenyl)-6-methylsulfonyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 155284982) has the molecular formula C23H16FN3O4S and a molecular weight of 449.46 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6-methylsulfonyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-methylsulfonyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
PubChem CID155284982
Molecular FormulaC23H16FN3O4S
Molecular Weight449.46 g/mol
Exact Mass449.08
IUPAC Name4-[5-(4-fluorophenyl)-6-methylsulfonyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCS(=O)(=O)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C23H16FN3O4S/c1-32(30,31)22-21(13-2-4-14(5-3-13)23(28)29)18-11-19-15(12-25-26-19)10-20(18)27(22)17-8-6-16(24)7-9-17/h2-12H,1H3,(H,25,26)(H,28,29)
InChIKeyJQIISKBSPVASHR-UHFFFAOYSA-N
XLogP4.41
TPSA105.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-6-methylsulfonyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The IUPAC name of 4-[5-(4-fluorophenyl)-6-methylsulfonyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 155284982) is 4-[5-(4-fluorophenyl)-6-methylsulfonyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-6-methylsulfonyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The canonical SMILES for 4-[5-(4-fluorophenyl)-6-methylsulfonyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is CS(=O)(=O)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-6-methylsulfonyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The InChIKey is JQIISKBSPVASHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3O4S/c1-32(30,31)22-21(13-2-4-14(5-3-13)23(28)29)18-11-19-15(12-25-26-19)10-20(18)27(22)17-8-6-16(24)7-9-17/h2-12H,1H3,(H,25,26)(H,28,29).
What are the key properties of 4-[5-(4-fluorophenyl)-6-methylsulfonyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
4-[5-(4-fluorophenyl)-6-methylsulfonyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 449.46 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-6-methylsulfonyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 155284982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).