4-chloro-3-[(2-hydroxy-1-propan-2-ylindol-3-yl)diazenyl]benzoic acid

C18H16ClN3O3 — CID 135846205

IUPAC4-chloro-3-[(2-hydroxy-1-propan-2-ylindol-3-yl)diazenyl]benzoic acid
SMILESCC(C)n1c(O)c(/N=N/c2cc(C(=O)O)ccc2Cl)c2ccccc21
InChIInChI=1S/C18H16ClN3O3/c1-10(2)22-15-6-4-3-5-12(15)16(17(22)23)21-20-14-9-11(18(24)25)7-8-13(14)19/h3-10,23H,1-2H3,(H,24,25)/b21-20+
InChIKeyBNIBHEDDFBJXJP-QZQOTICOSA-N
MW357.80 g/mol
LogP5.69
Rot. Bonds4

About 4-chloro-3-[(2-hydroxy-1-propan-2-ylindol-3-yl)diazenyl]benzoic acid

4-chloro-3-[(2-hydroxy-1-propan-2-ylindol-3-yl)diazenyl]benzoic acid (PubChem CID 135846205) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is 4-chloro-3-[(2-hydroxy-1-propan-2-ylindol-3-yl)diazenyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(2-hydroxy-1-propan-2-ylindol-3-yl)diazenyl]benzoic acid
PubChem CID135846205
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC Name4-chloro-3-[(2-hydroxy-1-propan-2-ylindol-3-yl)diazenyl]benzoic acid
SMILESCC(C)n1c(O)c(/N=N/c2cc(C(=O)O)ccc2Cl)c2ccccc21
InChIInChI=1S/C18H16ClN3O3/c1-10(2)22-15-6-4-3-5-12(15)16(17(22)23)21-20-14-9-11(18(24)25)7-8-13(14)19/h3-10,23H,1-2H3,(H,24,25)/b21-20+
InChIKeyBNIBHEDDFBJXJP-QZQOTICOSA-N
XLogP5.69
TPSA87.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.80
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-1-propan-2-ylindol-2-ol
CID 3406279
1-propan-2-yl-3-[[2-(trifluoromethyl)phenyl]diazenyl]indol-2-ol
CID 3959776
N-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-2-phenylacetamide
CID 726771
4-chloro-3-[(2-hydroxy-7-methyl-1H-indol-3-yl)diazenyl]benzoic acid
CID 135846209
N-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-6-methylpyridine-3-carboxamide
CID 935067
4-chloro-3-[(3-hydroxy-1-benzothiophen-2-yl)diazenyl]benzoic acid
CID 4764250
4-[[2-hydroxy-1-(2-methylpropyl)indol-3-yl]diazenyl]benzoic acid
CID 135692431
1-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-3-methylthiourea
CID 3947089
4-chloro-3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoic acid
CID 4764242
N-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-2-(1-methylpyrrol-2-yl)acetamide
CID 135620100
2-[(2-hydroxy-1-methylindol-3-yl)diazenyl]benzoic acid
CID 3388118
4-[(4-ethoxyphenoxy)methyl]-N-(2-hydroxy-1-propan-2-ylindol-3-yl)iminobenzamide
CID 3515590

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2-hydroxy-1-propan-2-ylindol-3-yl)diazenyl]benzoic acid?
The IUPAC name of 4-chloro-3-[(2-hydroxy-1-propan-2-ylindol-3-yl)diazenyl]benzoic acid (CID 135846205) is 4-chloro-3-[(2-hydroxy-1-propan-2-ylindol-3-yl)diazenyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(2-hydroxy-1-propan-2-ylindol-3-yl)diazenyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[(2-hydroxy-1-propan-2-ylindol-3-yl)diazenyl]benzoic acid is CC(C)n1c(O)c(/N=N/c2cc(C(=O)O)ccc2Cl)c2ccccc21.
What is the InChIKey of 4-chloro-3-[(2-hydroxy-1-propan-2-ylindol-3-yl)diazenyl]benzoic acid?
The InChIKey is BNIBHEDDFBJXJP-QZQOTICOSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c1-10(2)22-15-6-4-3-5-12(15)16(17(22)23)21-20-14-9-11(18(24)25)7-8-13(14)19/h3-10,23H,1-2H3,(H,24,25)/b21-20+.
What are the key properties of 4-chloro-3-[(2-hydroxy-1-propan-2-ylindol-3-yl)diazenyl]benzoic acid?
4-chloro-3-[(2-hydroxy-1-propan-2-ylindol-3-yl)diazenyl]benzoic acid has a molecular weight of 357.80 g/mol, XLogP of 5.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2-hydroxy-1-propan-2-ylindol-3-yl)diazenyl]benzoic acid is sourced from PubChem (CID 135846205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).