3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[2,3-f]indazol-6-yl]propanoic acid

C27H24FN3O4S — CID 146486335

IUPAC3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[2,3-f]indazol-6-yl]propanoic acid
SMILESCC(C)c1c(CCC(=O)O)n(-c2ccc(F)cc2)c2cc3cnn(S(=O)(=O)c4ccccc4)c3cc12
InChIInChI=1S/C27H24FN3O4S/c1-17(2)27-22-15-24-18(16-29-31(24)36(34,35)21-6-4-3-5-7-21)14-25(22)30(23(27)12-13-26(32)33)20-10-8-19(28)9-11-20/h3-11,14-17H,12-13H2,1-2H3,(H,32,33)
InChIKeyDVGFZLOYWFNPHE-UHFFFAOYSA-N
MW505.57 g/mol
LogP5.50
Rot. Bonds7

About 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[2,3-f]indazol-6-yl]propanoic acid

3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[2,3-f]indazol-6-yl]propanoic acid (PubChem CID 146486335) has the molecular formula C27H24FN3O4S and a molecular weight of 505.57 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[2,3-f]indazol-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[2,3-f]indazol-6-yl]propanoic acid
PubChem CID146486335
Molecular FormulaC27H24FN3O4S
Molecular Weight505.57 g/mol
Exact Mass505.15
IUPAC Name3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[2,3-f]indazol-6-yl]propanoic acid
SMILESCC(C)c1c(CCC(=O)O)n(-c2ccc(F)cc2)c2cc3cnn(S(=O)(=O)c4ccccc4)c3cc12
InChIInChI=1S/C27H24FN3O4S/c1-17(2)27-22-15-24-18(16-29-31(24)36(34,35)21-6-4-3-5-7-21)14-25(22)30(23(27)12-13-26(32)33)20-10-8-19(28)9-11-20/h3-11,14-17H,12-13H2,1-2H3,(H,32,33)
InChIKeyDVGFZLOYWFNPHE-UHFFFAOYSA-N
XLogP5.50
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[2,3-f]indazol-6-yl]propanoic acid?
The IUPAC name of 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[2,3-f]indazol-6-yl]propanoic acid (CID 146486335) is 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[2,3-f]indazol-6-yl]propanoic acid.
What is the SMILES notation for 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[2,3-f]indazol-6-yl]propanoic acid?
The canonical SMILES for 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[2,3-f]indazol-6-yl]propanoic acid is CC(C)c1c(CCC(=O)O)n(-c2ccc(F)cc2)c2cc3cnn(S(=O)(=O)c4ccccc4)c3cc12.
What is the InChIKey of 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[2,3-f]indazol-6-yl]propanoic acid?
The InChIKey is DVGFZLOYWFNPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O4S/c1-17(2)27-22-15-24-18(16-29-31(24)36(34,35)21-6-4-3-5-7-21)14-25(22)30(23(27)12-13-26(32)33)20-10-8-19(28)9-11-20/h3-11,14-17H,12-13H2,1-2H3,(H,32,33).
What are the key properties of 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[2,3-f]indazol-6-yl]propanoic acid?
3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[2,3-f]indazol-6-yl]propanoic acid has a molecular weight of 505.57 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[2,3-f]indazol-6-yl]propanoic acid is sourced from PubChem (CID 146486335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).