4-[5-(4-fluorophenyl)-6-hexyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(propanoylamino)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid

C79H67F3N10O8 — CID 159136144

IUPAC4-[5-(4-fluorophenyl)-6-hexyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(propanoylamino)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCC(C)OCc1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.CCC(=O)Nc1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.CCCCCCc1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C28H26FN3O2.C26H22FN3O3.C25H19FN4O3/c1-2-3-4-5-6-25-27(18-7-9-19(10-8-18)28(33)34)23-16-24-20(17-30-31-24)15-26(23)32(25)22-13-11-21(29)12-14-22;1-15(2)33-14-24-25(16-3-5-17(6-4-16)26(31)32)21-12-22-18(13-28-29-22)11-23(21)30(24)20-9-7-19(27)8-10-20;1-2-22(31)28-24-23(14-3-5-15(6-4-14)25(32)33)19-12-20-16(13-27-29-20)11-21(19)30(24)18-9-7-17(26)8-10-18/h7-17H,2-6H2,1H3,(H,30,31)(H,33,34);3-13,15H,14H2,1-2H3,(H,28,29)(H,31,32);3-13H,2H2,1H3,(H,27,29)(H,28,31)(H,32,33)
InChIKeyKHNBNDZQSYBUQL-UHFFFAOYSA-N
MW1341.46 g/mol
LogP18.43
Rot. Bonds19

About 4-[5-(4-fluorophenyl)-6-hexyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(propanoylamino)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid

4-[5-(4-fluorophenyl)-6-hexyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(propanoylamino)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 159136144) has the molecular formula C79H67F3N10O8 and a molecular weight of 1341.46 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6-hexyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(propanoylamino)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-hexyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(propanoylamino)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
PubChem CID159136144
Molecular FormulaC79H67F3N10O8
Molecular Weight1341.46 g/mol
Exact Mass1340.51
IUPAC Name4-[5-(4-fluorophenyl)-6-hexyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(propanoylamino)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCC(C)OCc1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.CCC(=O)Nc1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.CCCCCCc1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C28H26FN3O2.C26H22FN3O3.C25H19FN4O3/c1-2-3-4-5-6-25-27(18-7-9-19(10-8-18)28(33)34)23-16-24-20(17-30-31-24)15-26(23)32(25)22-13-11-21(29)12-14-22;1-15(2)33-14-24-25(16-3-5-17(6-4-16)26(31)32)21-12-22-18(13-28-29-22)11-23(21)30(24)20-9-7-19(27)8-10-20;1-2-22(31)28-24-23(14-3-5-15(6-4-14)25(32)33)19-12-20-16(13-27-29-20)11-21(19)30(24)18-9-7-17(26)8-10-18/h7-17H,2-6H2,1H3,(H,30,31)(H,33,34);3-13,15H,14H2,1-2H3,(H,28,29)(H,31,32);3-13H,2H2,1H3,(H,27,29)(H,28,31)(H,32,33)
InChIKeyKHNBNDZQSYBUQL-UHFFFAOYSA-N
XLogP18.43
TPSA251.06 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001341.46
LogP ≤ 518.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[5-(4-fluorophenyl)-6-hexyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(propanoylamino)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-6-hexyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(propanoylamino)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The IUPAC name of 4-[5-(4-fluorophenyl)-6-hexyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(propanoylamino)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 159136144) is 4-[5-(4-fluorophenyl)-6-hexyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(propanoylamino)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-6-hexyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(propanoylamino)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The canonical SMILES for 4-[5-(4-fluorophenyl)-6-hexyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(propanoylamino)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is CC(C)OCc1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.CCC(=O)Nc1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.CCCCCCc1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-6-hexyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(propanoylamino)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The InChIKey is KHNBNDZQSYBUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O2.C26H22FN3O3.C25H19FN4O3/c1-2-3-4-5-6-25-27(18-7-9-19(10-8-18)28(33)34)23-16-24-20(17-30-31-24)15-26(23)32(25)22-13-11-21(29)12-14-22;1-15(2)33-14-24-25(16-3-5-17(6-4-16)26(31)32)21-12-22-18(13-28-29-22)11-23(21)30(24)20-9-7-19(27)8-10-20;1-2-22(31)28-24-23(14-3-5-15(6-4-14)25(32)33)19-12-20-16(13-27-29-20)11-21(19)30(24)18-9-7-17(26)8-10-18/h7-17H,2-6H2,1H3,(H,30,31)(H,33,34);3-13,15H,14H2,1-2H3,(H,28,29)(H,31,32);3-13H,2H2,1H3,(H,27,29)(H,28,31)(H,32,33).
What are the key properties of 4-[5-(4-fluorophenyl)-6-hexyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(propanoylamino)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
4-[5-(4-fluorophenyl)-6-hexyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(propanoylamino)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 1341.46 g/mol, XLogP of 18.43, 19 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-6-hexyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(propanoylamino)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 159136144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).