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

C27H24FN3O2 — CID 155317813

IUPAC4-[5-(4-fluorophenyl)-6-pentan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCCCC(C)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C27H24FN3O2/c1-3-4-16(2)26-25(17-5-7-18(8-6-17)27(32)33)22-14-23-19(15-29-30-23)13-24(22)31(26)21-11-9-20(28)10-12-21/h5-16H,3-4H2,1-2H3,(H,29,30)(H,32,33)
InChIKeyKULMZFFODVEQKX-UHFFFAOYSA-N
MW441.51 g/mol
LogP6.91
Rot. Bonds6

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

4-[5-(4-fluorophenyl)-6-pentan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 155317813) has the molecular formula C27H24FN3O2 and a molecular weight of 441.51 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6-pentan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-pentan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
PubChem CID155317813
Molecular FormulaC27H24FN3O2
Molecular Weight441.51 g/mol
Exact Mass441.19
IUPAC Name4-[5-(4-fluorophenyl)-6-pentan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCCCC(C)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C27H24FN3O2/c1-3-4-16(2)26-25(17-5-7-18(8-6-17)27(32)33)22-14-23-19(15-29-30-23)13-24(22)31(26)21-11-9-20(28)10-12-21/h5-16H,3-4H2,1-2H3,(H,29,30)(H,32,33)
InChIKeyKULMZFFODVEQKX-UHFFFAOYSA-N
XLogP6.91
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-6-pentan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The IUPAC name of 4-[5-(4-fluorophenyl)-6-pentan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 155317813) is 4-[5-(4-fluorophenyl)-6-pentan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-6-pentan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The canonical SMILES for 4-[5-(4-fluorophenyl)-6-pentan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is CCCC(C)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-6-pentan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The InChIKey is KULMZFFODVEQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O2/c1-3-4-16(2)26-25(17-5-7-18(8-6-17)27(32)33)22-14-23-19(15-29-30-23)13-24(22)31(26)21-11-9-20(28)10-12-21/h5-16H,3-4H2,1-2H3,(H,29,30)(H,32,33).
What are the key properties of 4-[5-(4-fluorophenyl)-6-pentan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
4-[5-(4-fluorophenyl)-6-pentan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 441.51 g/mol, XLogP of 6.91, 6 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-pentan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 155317813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).