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

C26H20FN3O4S — CID 155318354

IUPAC4-[5-(4-fluorophenyl)-6-(3-methyl-1,1-dioxothietan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCC1(c2c(-c3ccc(C(=O)O)cc3)c3cc4[nH]ncc4cc3n2-c2ccc(F)cc2)CS(=O)(=O)C1
InChIInChI=1S/C26H20FN3O4S/c1-26(13-35(33,34)14-26)24-23(15-2-4-16(5-3-15)25(31)32)20-11-21-17(12-28-29-21)10-22(20)30(24)19-8-6-18(27)7-9-19/h2-12H,13-14H2,1H3,(H,28,29)(H,31,32)
InChIKeyAGSLUUOGNWSFCB-UHFFFAOYSA-N
MW489.53 g/mol
LogP4.70
Rot. Bonds4

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

4-[5-(4-fluorophenyl)-6-(3-methyl-1,1-dioxothietan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 155318354) has the molecular formula C26H20FN3O4S and a molecular weight of 489.53 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6-(3-methyl-1,1-dioxothietan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-(3-methyl-1,1-dioxothietan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
PubChem CID155318354
Molecular FormulaC26H20FN3O4S
Molecular Weight489.53 g/mol
Exact Mass489.12
IUPAC Name4-[5-(4-fluorophenyl)-6-(3-methyl-1,1-dioxothietan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCC1(c2c(-c3ccc(C(=O)O)cc3)c3cc4[nH]ncc4cc3n2-c2ccc(F)cc2)CS(=O)(=O)C1
InChIInChI=1S/C26H20FN3O4S/c1-26(13-35(33,34)14-26)24-23(15-2-4-16(5-3-15)25(31)32)20-11-21-17(12-28-29-21)10-22(20)30(24)19-8-6-18(27)7-9-19/h2-12H,13-14H2,1H3,(H,28,29)(H,31,32)
InChIKeyAGSLUUOGNWSFCB-UHFFFAOYSA-N
XLogP4.70
TPSA105.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 54.70
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-(3-methyl-1,1-dioxothietan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The IUPAC name of 4-[5-(4-fluorophenyl)-6-(3-methyl-1,1-dioxothietan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 155318354) is 4-[5-(4-fluorophenyl)-6-(3-methyl-1,1-dioxothietan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-6-(3-methyl-1,1-dioxothietan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The canonical SMILES for 4-[5-(4-fluorophenyl)-6-(3-methyl-1,1-dioxothietan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is CC1(c2c(-c3ccc(C(=O)O)cc3)c3cc4[nH]ncc4cc3n2-c2ccc(F)cc2)CS(=O)(=O)C1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-6-(3-methyl-1,1-dioxothietan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The InChIKey is AGSLUUOGNWSFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O4S/c1-26(13-35(33,34)14-26)24-23(15-2-4-16(5-3-15)25(31)32)20-11-21-17(12-28-29-21)10-22(20)30(24)19-8-6-18(27)7-9-19/h2-12H,13-14H2,1H3,(H,28,29)(H,31,32).
What are the key properties of 4-[5-(4-fluorophenyl)-6-(3-methyl-1,1-dioxothietan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
4-[5-(4-fluorophenyl)-6-(3-methyl-1,1-dioxothietan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 489.53 g/mol, XLogP of 4.70, 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-(3-methyl-1,1-dioxothietan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 155318354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).