3-[3-[(1-benzyl-5-chloro-2-hydroxyindol-3-yl)diazenyl]-2-hydroxyphenyl]benzoic acid

C28H20ClN3O4 — CID 135424907

IUPAC3-[3-[(1-benzyl-5-chloro-2-hydroxyindol-3-yl)diazenyl]-2-hydroxyphenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(/N=N/c3c(O)n(Cc4ccccc4)c4ccc(Cl)cc34)c2O)c1
InChIInChI=1S/C28H20ClN3O4/c29-20-12-13-24-22(15-20)25(27(34)32(24)16-17-6-2-1-3-7-17)31-30-23-11-5-10-21(26(23)33)18-8-4-9-19(14-18)28(35)36/h1-15,33-34H,16H2,(H,35,36)/b31-30+
InChIKeyOIYJPMSVNABKQM-NVQSTNCTSA-N
MW497.94 g/mol
LogP7.53
Rot. Bonds6

About 3-[3-[(1-benzyl-5-chloro-2-hydroxyindol-3-yl)diazenyl]-2-hydroxyphenyl]benzoic acid

3-[3-[(1-benzyl-5-chloro-2-hydroxyindol-3-yl)diazenyl]-2-hydroxyphenyl]benzoic acid (PubChem CID 135424907) has the molecular formula C28H20ClN3O4 and a molecular weight of 497.94 g/mol. Its IUPAC name is 3-[3-[(1-benzyl-5-chloro-2-hydroxyindol-3-yl)diazenyl]-2-hydroxyphenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[(1-benzyl-5-chloro-2-hydroxyindol-3-yl)diazenyl]-2-hydroxyphenyl]benzoic acid
PubChem CID135424907
Molecular FormulaC28H20ClN3O4
Molecular Weight497.94 g/mol
Exact Mass497.11
IUPAC Name3-[3-[(1-benzyl-5-chloro-2-hydroxyindol-3-yl)diazenyl]-2-hydroxyphenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(/N=N/c3c(O)n(Cc4ccccc4)c4ccc(Cl)cc34)c2O)c1
InChIInChI=1S/C28H20ClN3O4/c29-20-12-13-24-22(15-20)25(27(34)32(24)16-17-6-2-1-3-7-17)31-30-23-11-5-10-21(26(23)33)18-8-4-9-19(14-18)28(35)36/h1-15,33-34H,16H2,(H,35,36)/b31-30+
InChIKeyOIYJPMSVNABKQM-NVQSTNCTSA-N
XLogP7.53
TPSA107.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.94
LogP ≤ 57.53
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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Related Compounds

3-[3-[[5-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-hydroxyindol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
CID 135438399
3-[2-hydroxy-3-[[2-hydroxy-1-(4-propylphenyl)-5-(trifluoromethyl)indol-3-yl]diazenyl]phenyl]benzoic acid
CID 135508156
N-(1-benzyl-5-chloro-2-hydroxyindol-3-yl)iminobenzenesulfonamide
CID 135537733
1-[(3-benzylphenyl)methyl]-5-chloro-3-nitrosoindol-2-ol
CID 136505223
1-benzyl-3-[(2,4,6-trichlorophenyl)diazenyl]indol-2-ol
CID 4989962
2-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]diazenyl]-2-hydroxyindol-1-yl]acetic acid
CID 135796773
N-(1-benzyl-2-hydroxyindol-3-yl)imino-5-chloro-2-hydroxybenzamide
CID 3532404
4-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]diazenyl]-2-hydroxyindol-1-yl]butanoic acid
CID 135796818
N-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-3-methylbenzamide
CID 3984836
1-benzyl-5-chloro-3-[[5-[(4-methoxyphenyl)diazenyl]-4-methyl-1,3-thiazol-2-yl]diazenyl]indol-2-ol
CID 162673685
4-[2-hydroxy-3-[[2-hydroxy-1-(4-propylphenyl)indol-3-yl]diazenyl]phenyl]benzoic acid
CID 135424708
(9-benzyl-6-chloro-4-phenylcarbazol-2-yl) benzoate
CID 163820516

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1-benzyl-5-chloro-2-hydroxyindol-3-yl)diazenyl]-2-hydroxyphenyl]benzoic acid?
The IUPAC name of 3-[3-[(1-benzyl-5-chloro-2-hydroxyindol-3-yl)diazenyl]-2-hydroxyphenyl]benzoic acid (CID 135424907) is 3-[3-[(1-benzyl-5-chloro-2-hydroxyindol-3-yl)diazenyl]-2-hydroxyphenyl]benzoic acid.
What is the SMILES notation for 3-[3-[(1-benzyl-5-chloro-2-hydroxyindol-3-yl)diazenyl]-2-hydroxyphenyl]benzoic acid?
The canonical SMILES for 3-[3-[(1-benzyl-5-chloro-2-hydroxyindol-3-yl)diazenyl]-2-hydroxyphenyl]benzoic acid is O=C(O)c1cccc(-c2cccc(/N=N/c3c(O)n(Cc4ccccc4)c4ccc(Cl)cc34)c2O)c1.
What is the InChIKey of 3-[3-[(1-benzyl-5-chloro-2-hydroxyindol-3-yl)diazenyl]-2-hydroxyphenyl]benzoic acid?
The InChIKey is OIYJPMSVNABKQM-NVQSTNCTSA-N. The full InChI is InChI=1S/C28H20ClN3O4/c29-20-12-13-24-22(15-20)25(27(34)32(24)16-17-6-2-1-3-7-17)31-30-23-11-5-10-21(26(23)33)18-8-4-9-19(14-18)28(35)36/h1-15,33-34H,16H2,(H,35,36)/b31-30+.
What are the key properties of 3-[3-[(1-benzyl-5-chloro-2-hydroxyindol-3-yl)diazenyl]-2-hydroxyphenyl]benzoic acid?
3-[3-[(1-benzyl-5-chloro-2-hydroxyindol-3-yl)diazenyl]-2-hydroxyphenyl]benzoic acid has a molecular weight of 497.94 g/mol, XLogP of 7.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1-benzyl-5-chloro-2-hydroxyindol-3-yl)diazenyl]-2-hydroxyphenyl]benzoic acid is sourced from PubChem (CID 135424907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).