3-[3-[[6-fluoro-2-hydroxy-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid

C30H24FN3O4 — CID 135414277

IUPAC3-[3-[[6-fluoro-2-hydroxy-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
SMILESCC(C)c1ccc(-n2c(O)c(/N=N/c3cccc(-c4cccc(C(=O)O)c4)c3O)c3ccc(F)cc32)cc1
InChIInChI=1S/C30H24FN3O4/c1-17(2)18-9-12-22(13-10-18)34-26-16-21(31)11-14-24(26)27(29(34)36)33-32-25-8-4-7-23(28(25)35)19-5-3-6-20(15-19)30(37)38/h3-17,35-36H,1-2H3,(H,37,38)/b33-32+
InChIKeyDWUZMKJUUYBUJT-ULIFNZDWSA-N
MW509.54 g/mol
LogP8.08
Rot. Bonds6

About 3-[3-[[6-fluoro-2-hydroxy-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid

3-[3-[[6-fluoro-2-hydroxy-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid (PubChem CID 135414277) has the molecular formula C30H24FN3O4 and a molecular weight of 509.54 g/mol. Its IUPAC name is 3-[3-[[6-fluoro-2-hydroxy-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[6-fluoro-2-hydroxy-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
PubChem CID135414277
Molecular FormulaC30H24FN3O4
Molecular Weight509.54 g/mol
Exact Mass509.18
IUPAC Name3-[3-[[6-fluoro-2-hydroxy-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
SMILESCC(C)c1ccc(-n2c(O)c(/N=N/c3cccc(-c4cccc(C(=O)O)c4)c3O)c3ccc(F)cc32)cc1
InChIInChI=1S/C30H24FN3O4/c1-17(2)18-9-12-22(13-10-18)34-26-16-21(31)11-14-24(26)27(29(34)36)33-32-25-8-4-7-23(28(25)35)19-5-3-6-20(15-19)30(37)38/h3-17,35-36H,1-2H3,(H,37,38)/b33-32+
InChIKeyDWUZMKJUUYBUJT-ULIFNZDWSA-N
XLogP8.08
TPSA107.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.54
LogP ≤ 58.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[6-fluoro-2-hydroxy-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
The IUPAC name of 3-[3-[[6-fluoro-2-hydroxy-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid (CID 135414277) is 3-[3-[[6-fluoro-2-hydroxy-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid.
What is the SMILES notation for 3-[3-[[6-fluoro-2-hydroxy-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
The canonical SMILES for 3-[3-[[6-fluoro-2-hydroxy-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid is CC(C)c1ccc(-n2c(O)c(/N=N/c3cccc(-c4cccc(C(=O)O)c4)c3O)c3ccc(F)cc32)cc1.
What is the InChIKey of 3-[3-[[6-fluoro-2-hydroxy-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
The InChIKey is DWUZMKJUUYBUJT-ULIFNZDWSA-N. The full InChI is InChI=1S/C30H24FN3O4/c1-17(2)18-9-12-22(13-10-18)34-26-16-21(31)11-14-24(26)27(29(34)36)33-32-25-8-4-7-23(28(25)35)19-5-3-6-20(15-19)30(37)38/h3-17,35-36H,1-2H3,(H,37,38)/b33-32+.
What are the key properties of 3-[3-[[6-fluoro-2-hydroxy-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
3-[3-[[6-fluoro-2-hydroxy-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid has a molecular weight of 509.54 g/mol, XLogP of 8.08, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[6-fluoro-2-hydroxy-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid is sourced from PubChem (CID 135414277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).