3-[3-[[5-fluoro-2-hydroxy-1-[4-methyl-3-(trifluoromethyl)phenyl]indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid

C29H19F4N3O4 — CID 135422357

IUPAC3-[3-[[5-fluoro-2-hydroxy-1-[4-methyl-3-(trifluoromethyl)phenyl]indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
SMILESCc1ccc(-n2c(O)c(/N=N/c3cccc(-c4cccc(C(=O)O)c4)c3O)c3cc(F)ccc32)cc1C(F)(F)F
InChIInChI=1S/C29H19F4N3O4/c1-15-8-10-19(14-22(15)29(31,32)33)36-24-11-9-18(30)13-21(24)25(27(36)38)35-34-23-7-3-6-20(26(23)37)16-4-2-5-17(12-16)28(39)40/h2-14,37-38H,1H3,(H,39,40)/b35-34+
InChIKeyXWIWMVBYJOAOMZ-XAHDOWKMSA-N
MW549.48 g/mol
LogP8.29
Rot. Bonds5

About 3-[3-[[5-fluoro-2-hydroxy-1-[4-methyl-3-(trifluoromethyl)phenyl]indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid

3-[3-[[5-fluoro-2-hydroxy-1-[4-methyl-3-(trifluoromethyl)phenyl]indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid (PubChem CID 135422357) has the molecular formula C29H19F4N3O4 and a molecular weight of 549.48 g/mol. Its IUPAC name is 3-[3-[[5-fluoro-2-hydroxy-1-[4-methyl-3-(trifluoromethyl)phenyl]indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[5-fluoro-2-hydroxy-1-[4-methyl-3-(trifluoromethyl)phenyl]indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
PubChem CID135422357
Molecular FormulaC29H19F4N3O4
Molecular Weight549.48 g/mol
Exact Mass549.13
IUPAC Name3-[3-[[5-fluoro-2-hydroxy-1-[4-methyl-3-(trifluoromethyl)phenyl]indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
SMILESCc1ccc(-n2c(O)c(/N=N/c3cccc(-c4cccc(C(=O)O)c4)c3O)c3cc(F)ccc32)cc1C(F)(F)F
InChIInChI=1S/C29H19F4N3O4/c1-15-8-10-19(14-22(15)29(31,32)33)36-24-11-9-18(30)13-21(24)25(27(36)38)35-34-23-7-3-6-20(26(23)37)16-4-2-5-17(12-16)28(39)40/h2-14,37-38H,1H3,(H,39,40)/b35-34+
InChIKeyXWIWMVBYJOAOMZ-XAHDOWKMSA-N
XLogP8.29
TPSA107.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.48
LogP ≤ 58.29
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'}

Analyze 3-[3-[[5-fluoro-2-hydroxy-1-[4-methyl-3-(trifluoromethyl)phenyl]indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-fluoro-2-hydroxy-1-[4-methyl-3-(trifluoromethyl)phenyl]indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
The IUPAC name of 3-[3-[[5-fluoro-2-hydroxy-1-[4-methyl-3-(trifluoromethyl)phenyl]indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid (CID 135422357) is 3-[3-[[5-fluoro-2-hydroxy-1-[4-methyl-3-(trifluoromethyl)phenyl]indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid.
What is the SMILES notation for 3-[3-[[5-fluoro-2-hydroxy-1-[4-methyl-3-(trifluoromethyl)phenyl]indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
The canonical SMILES for 3-[3-[[5-fluoro-2-hydroxy-1-[4-methyl-3-(trifluoromethyl)phenyl]indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid is Cc1ccc(-n2c(O)c(/N=N/c3cccc(-c4cccc(C(=O)O)c4)c3O)c3cc(F)ccc32)cc1C(F)(F)F.
What is the InChIKey of 3-[3-[[5-fluoro-2-hydroxy-1-[4-methyl-3-(trifluoromethyl)phenyl]indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
The InChIKey is XWIWMVBYJOAOMZ-XAHDOWKMSA-N. The full InChI is InChI=1S/C29H19F4N3O4/c1-15-8-10-19(14-22(15)29(31,32)33)36-24-11-9-18(30)13-21(24)25(27(36)38)35-34-23-7-3-6-20(26(23)37)16-4-2-5-17(12-16)28(39)40/h2-14,37-38H,1H3,(H,39,40)/b35-34+.
What are the key properties of 3-[3-[[5-fluoro-2-hydroxy-1-[4-methyl-3-(trifluoromethyl)phenyl]indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
3-[3-[[5-fluoro-2-hydroxy-1-[4-methyl-3-(trifluoromethyl)phenyl]indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid has a molecular weight of 549.48 g/mol, XLogP of 8.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-fluoro-2-hydroxy-1-[4-methyl-3-(trifluoromethyl)phenyl]indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid is sourced from PubChem (CID 135422357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).