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

C30H24FN3O4 — CID 135414276

IUPAC3-[3-[[6-fluoro-2-hydroxy-1-(4-propylphenyl)indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
SMILESCCCc1ccc(-n2c(O)c(/N=N/c3cccc(-c4cccc(C(=O)O)c4)c3O)c3ccc(F)cc32)cc1
InChIInChI=1S/C30H24FN3O4/c1-2-5-18-10-13-22(14-11-18)34-26-17-21(31)12-15-24(26)27(29(34)36)33-32-25-9-4-8-23(28(25)35)19-6-3-7-20(16-19)30(37)38/h3-4,6-17,35-36H,2,5H2,1H3,(H,37,38)/b33-32+
InChIKeyCNGJCLLZHFDSPO-ULIFNZDWSA-N
MW509.54 g/mol
LogP7.91
Rot. Bonds7

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

3-[3-[[6-fluoro-2-hydroxy-1-(4-propylphenyl)indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid (PubChem CID 135414276) 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-propylphenyl)indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[6-fluoro-2-hydroxy-1-(4-propylphenyl)indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
PubChem CID135414276
Molecular FormulaC30H24FN3O4
Molecular Weight509.54 g/mol
Exact Mass509.18
IUPAC Name3-[3-[[6-fluoro-2-hydroxy-1-(4-propylphenyl)indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
SMILESCCCc1ccc(-n2c(O)c(/N=N/c3cccc(-c4cccc(C(=O)O)c4)c3O)c3ccc(F)cc32)cc1
InChIInChI=1S/C30H24FN3O4/c1-2-5-18-10-13-22(14-11-18)34-26-17-21(31)12-15-24(26)27(29(34)36)33-32-25-9-4-8-23(28(25)35)19-6-3-7-20(16-19)30(37)38/h3-4,6-17,35-36H,2,5H2,1H3,(H,37,38)/b33-32+
InChIKeyCNGJCLLZHFDSPO-ULIFNZDWSA-N
XLogP7.91
TPSA107.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.54
LogP ≤ 57.91
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-propylphenyl)indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
The IUPAC name of 3-[3-[[6-fluoro-2-hydroxy-1-(4-propylphenyl)indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid (CID 135414276) is 3-[3-[[6-fluoro-2-hydroxy-1-(4-propylphenyl)indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid.
What is the SMILES notation for 3-[3-[[6-fluoro-2-hydroxy-1-(4-propylphenyl)indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
The canonical SMILES for 3-[3-[[6-fluoro-2-hydroxy-1-(4-propylphenyl)indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid is CCCc1ccc(-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-propylphenyl)indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
The InChIKey is CNGJCLLZHFDSPO-ULIFNZDWSA-N. The full InChI is InChI=1S/C30H24FN3O4/c1-2-5-18-10-13-22(14-11-18)34-26-17-21(31)12-15-24(26)27(29(34)36)33-32-25-9-4-8-23(28(25)35)19-6-3-7-20(16-19)30(37)38/h3-4,6-17,35-36H,2,5H2,1H3,(H,37,38)/b33-32+.
What are the key properties of 3-[3-[[6-fluoro-2-hydroxy-1-(4-propylphenyl)indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
3-[3-[[6-fluoro-2-hydroxy-1-(4-propylphenyl)indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid has a molecular weight of 509.54 g/mol, XLogP of 7.91, 7 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-propylphenyl)indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid is sourced from PubChem (CID 135414276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).