3-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]iminomethyl]-5-fluoro-2-hydroxyindol-1-yl]benzoic acid

C30H23FN2O4 — CID 135796839

IUPAC3-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]iminomethyl]-5-fluoro-2-hydroxyindol-1-yl]benzoic acid
SMILESCc1cc(C)cc(-c2cccc(/N=C/c3c(O)n(-c4cccc(C(=O)O)c4)c4ccc(F)cc34)c2O)c1
InChIInChI=1S/C30H23FN2O4/c1-17-11-18(2)13-20(12-17)23-7-4-8-26(28(23)34)32-16-25-24-15-21(31)9-10-27(24)33(29(25)35)22-6-3-5-19(14-22)30(36)37/h3-16,34-35H,1-2H3,(H,36,37)/b32-16+
InChIKeyOFOWAJVFNMCYAP-KPGMTVGESA-N
MW494.52 g/mol
LogP6.91
Rot. Bonds5

About 3-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]iminomethyl]-5-fluoro-2-hydroxyindol-1-yl]benzoic acid

3-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]iminomethyl]-5-fluoro-2-hydroxyindol-1-yl]benzoic acid (PubChem CID 135796839) has the molecular formula C30H23FN2O4 and a molecular weight of 494.52 g/mol. Its IUPAC name is 3-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]iminomethyl]-5-fluoro-2-hydroxyindol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]iminomethyl]-5-fluoro-2-hydroxyindol-1-yl]benzoic acid
PubChem CID135796839
Molecular FormulaC30H23FN2O4
Molecular Weight494.52 g/mol
Exact Mass494.16
IUPAC Name3-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]iminomethyl]-5-fluoro-2-hydroxyindol-1-yl]benzoic acid
SMILESCc1cc(C)cc(-c2cccc(/N=C/c3c(O)n(-c4cccc(C(=O)O)c4)c4ccc(F)cc34)c2O)c1
InChIInChI=1S/C30H23FN2O4/c1-17-11-18(2)13-20(12-17)23-7-4-8-26(28(23)34)32-16-25-24-15-21(31)9-10-27(24)33(29(25)35)22-6-3-5-19(14-22)30(36)37/h3-16,34-35H,1-2H3,(H,36,37)/b32-16+
InChIKeyOFOWAJVFNMCYAP-KPGMTVGESA-N
XLogP6.91
TPSA95.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.52
LogP ≤ 56.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]iminomethyl]-5-fluoro-2-hydroxyindol-1-yl]benzoic acid?
The IUPAC name of 3-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]iminomethyl]-5-fluoro-2-hydroxyindol-1-yl]benzoic acid (CID 135796839) is 3-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]iminomethyl]-5-fluoro-2-hydroxyindol-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]iminomethyl]-5-fluoro-2-hydroxyindol-1-yl]benzoic acid?
The canonical SMILES for 3-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]iminomethyl]-5-fluoro-2-hydroxyindol-1-yl]benzoic acid is Cc1cc(C)cc(-c2cccc(/N=C/c3c(O)n(-c4cccc(C(=O)O)c4)c4ccc(F)cc34)c2O)c1.
What is the InChIKey of 3-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]iminomethyl]-5-fluoro-2-hydroxyindol-1-yl]benzoic acid?
The InChIKey is OFOWAJVFNMCYAP-KPGMTVGESA-N. The full InChI is InChI=1S/C30H23FN2O4/c1-17-11-18(2)13-20(12-17)23-7-4-8-26(28(23)34)32-16-25-24-15-21(31)9-10-27(24)33(29(25)35)22-6-3-5-19(14-22)30(36)37/h3-16,34-35H,1-2H3,(H,36,37)/b32-16+.
What are the key properties of 3-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]iminomethyl]-5-fluoro-2-hydroxyindol-1-yl]benzoic acid?
3-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]iminomethyl]-5-fluoro-2-hydroxyindol-1-yl]benzoic acid has a molecular weight of 494.52 g/mol, XLogP of 6.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]iminomethyl]-5-fluoro-2-hydroxyindol-1-yl]benzoic acid is sourced from PubChem (CID 135796839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).