4-chloro-3-[(5-ethyl-2-hydroxy-1H-indol-3-yl)diazenyl]benzoic acid

C17H14ClN3O3 — CID 135846233

IUPAC4-chloro-3-[(5-ethyl-2-hydroxy-1H-indol-3-yl)diazenyl]benzoic acid
SMILESCCc1ccc2[nH]c(O)c(/N=N/c3cc(C(=O)O)ccc3Cl)c2c1
InChIInChI=1S/C17H14ClN3O3/c1-2-9-3-6-13-11(7-9)15(16(22)19-13)21-20-14-8-10(17(23)24)4-5-12(14)18/h3-8,19,22H,2H2,1H3,(H,23,24)/b21-20+
InChIKeyXZBPCYJIHZMYJY-QZQOTICOSA-N
MW343.77 g/mol
LogP5.20
Rot. Bonds4

About 4-chloro-3-[(5-ethyl-2-hydroxy-1H-indol-3-yl)diazenyl]benzoic acid

4-chloro-3-[(5-ethyl-2-hydroxy-1H-indol-3-yl)diazenyl]benzoic acid (PubChem CID 135846233) has the molecular formula C17H14ClN3O3 and a molecular weight of 343.77 g/mol. Its IUPAC name is 4-chloro-3-[(5-ethyl-2-hydroxy-1H-indol-3-yl)diazenyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(5-ethyl-2-hydroxy-1H-indol-3-yl)diazenyl]benzoic acid
PubChem CID135846233
Molecular FormulaC17H14ClN3O3
Molecular Weight343.77 g/mol
Exact Mass343.07
IUPAC Name4-chloro-3-[(5-ethyl-2-hydroxy-1H-indol-3-yl)diazenyl]benzoic acid
SMILESCCc1ccc2[nH]c(O)c(/N=N/c3cc(C(=O)O)ccc3Cl)c2c1
InChIInChI=1S/C17H14ClN3O3/c1-2-9-3-6-13-11(7-9)15(16(22)19-13)21-20-14-8-10(17(23)24)4-5-12(14)18/h3-8,19,22H,2H2,1H3,(H,23,24)/b21-20+
InChIKeyXZBPCYJIHZMYJY-QZQOTICOSA-N
XLogP5.20
TPSA98.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.77
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

5-ethyl-3-[(4-ethylphenyl)diazenyl]-1H-indol-2-ol
CID 136867526
4-chloro-3-[(2-hydroxy-7-methyl-1H-indol-3-yl)diazenyl]benzoic acid
CID 135846209
4-chloro-3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid
CID 4764242
3-[(3-carboxyphenyl)diazenyl]-2-hydroxy-1H-indole-5-carboxylic acid
CID 135924021
3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]diazenyl]-5-ethyl-1H-indol-2-ol
CID 135624706
3-[(4-ethylphenyl)diazenyl]-5-(trifluoromethyl)-1H-indol-2-ol
CID 136867768
4-chloro-3-[(2-hydroxy-1-propan-2-ylindol-3-yl)diazenyl]benzoic acid
CID 135846205
5-chloro-3-[(2,3-dichlorophenyl)diazenyl]-1H-indol-2-ol
CID 136867697
4-chloro-3-ethylbenzoic acid
CID 21412279
3-[(3-chloro-4-methylphenyl)diazenyl]-5-methyl-1H-indol-2-ol
CID 135775287
5-fluoro-3-[(2,4,6-trichlorophenyl)diazenyl]-1H-indol-2-ol
CID 135775190
4-chloro-N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]benzamide
CID 5156367

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(5-ethyl-2-hydroxy-1H-indol-3-yl)diazenyl]benzoic acid?
The IUPAC name of 4-chloro-3-[(5-ethyl-2-hydroxy-1H-indol-3-yl)diazenyl]benzoic acid (CID 135846233) is 4-chloro-3-[(5-ethyl-2-hydroxy-1H-indol-3-yl)diazenyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(5-ethyl-2-hydroxy-1H-indol-3-yl)diazenyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[(5-ethyl-2-hydroxy-1H-indol-3-yl)diazenyl]benzoic acid is CCc1ccc2[nH]c(O)c(/N=N/c3cc(C(=O)O)ccc3Cl)c2c1.
What is the InChIKey of 4-chloro-3-[(5-ethyl-2-hydroxy-1H-indol-3-yl)diazenyl]benzoic acid?
The InChIKey is XZBPCYJIHZMYJY-QZQOTICOSA-N. The full InChI is InChI=1S/C17H14ClN3O3/c1-2-9-3-6-13-11(7-9)15(16(22)19-13)21-20-14-8-10(17(23)24)4-5-12(14)18/h3-8,19,22H,2H2,1H3,(H,23,24)/b21-20+.
What are the key properties of 4-chloro-3-[(5-ethyl-2-hydroxy-1H-indol-3-yl)diazenyl]benzoic acid?
4-chloro-3-[(5-ethyl-2-hydroxy-1H-indol-3-yl)diazenyl]benzoic acid has a molecular weight of 343.77 g/mol, XLogP of 5.20, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(5-ethyl-2-hydroxy-1H-indol-3-yl)diazenyl]benzoic acid is sourced from PubChem (CID 135846233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).