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

C28H26FN3O3 — CID 155318023

IUPAC3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1cc(C(=O)O)cc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)c1
InChIInChI=1S/C28H26FN3O3/c1-15(2)27-26(17-9-18(28(33)34)11-22(10-17)35-16(3)4)23-13-24-19(14-30-31-24)12-25(23)32(27)21-7-5-20(29)6-8-21/h5-16H,1-4H3,(H,30,31)(H,33,34)
InChIKeyWFVGCJVOGNBADC-UHFFFAOYSA-N
MW471.53 g/mol
LogP6.92
Rot. Bonds6

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

3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-propan-2-yloxybenzoic acid (PubChem CID 155318023) has the molecular formula C28H26FN3O3 and a molecular weight of 471.53 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-propan-2-yloxybenzoic acid
PubChem CID155318023
Molecular FormulaC28H26FN3O3
Molecular Weight471.53 g/mol
Exact Mass471.20
IUPAC Name3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1cc(C(=O)O)cc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)c1
InChIInChI=1S/C28H26FN3O3/c1-15(2)27-26(17-9-18(28(33)34)11-22(10-17)35-16(3)4)23-13-24-19(14-30-31-24)12-25(23)32(27)21-7-5-20(29)6-8-21/h5-16H,1-4H3,(H,30,31)(H,33,34)
InChIKeyWFVGCJVOGNBADC-UHFFFAOYSA-N
XLogP6.92
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.53
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-propan-2-yloxybenzoic acid?
The IUPAC name of 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-propan-2-yloxybenzoic acid (CID 155318023) is 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-propan-2-yloxybenzoic acid.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-propan-2-yloxybenzoic acid?
The canonical SMILES for 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-propan-2-yloxybenzoic acid is CC(C)Oc1cc(C(=O)O)cc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)c1.
What is the InChIKey of 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-propan-2-yloxybenzoic acid?
The InChIKey is WFVGCJVOGNBADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O3/c1-15(2)27-26(17-9-18(28(33)34)11-22(10-17)35-16(3)4)23-13-24-19(14-30-31-24)12-25(23)32(27)21-7-5-20(29)6-8-21/h5-16H,1-4H3,(H,30,31)(H,33,34).
What are the key properties of 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-propan-2-yloxybenzoic acid?
3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-propan-2-yloxybenzoic acid has a molecular weight of 471.53 g/mol, XLogP of 6.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-propan-2-yloxybenzoic acid is sourced from PubChem (CID 155318023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).