4-[3-[3-[(3-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylpropyl]benzoic acid

C28H27FN4O4S — CID 135424717

IUPAC4-[3-[3-[(3-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylpropyl]benzoic acid
SMILESCCCn1c(O)c(/N=N/C(=O)Nc2cccc(F)c2)c2cc(SCCCc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C28H27FN4O4S/c1-2-14-33-24-13-12-22(38-15-4-5-18-8-10-19(11-9-18)27(35)36)17-23(24)25(26(33)34)31-32-28(37)30-21-7-3-6-20(29)16-21/h3,6-13,16-17,34H,2,4-5,14-15H2,1H3,(H,30,37)(H,35,36)/b32-31+
InChIKeyBAXZDTKWPVGZPC-QNEJGDQOSA-N
MW534.61 g/mol
LogP7.63
Rot. Bonds10

About 4-[3-[3-[(3-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylpropyl]benzoic acid

4-[3-[3-[(3-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylpropyl]benzoic acid (PubChem CID 135424717) has the molecular formula C28H27FN4O4S and a molecular weight of 534.61 g/mol. Its IUPAC name is 4-[3-[3-[(3-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylpropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[3-[(3-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylpropyl]benzoic acid
PubChem CID135424717
Molecular FormulaC28H27FN4O4S
Molecular Weight534.61 g/mol
Exact Mass534.17
IUPAC Name4-[3-[3-[(3-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylpropyl]benzoic acid
SMILESCCCn1c(O)c(/N=N/C(=O)Nc2cccc(F)c2)c2cc(SCCCc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C28H27FN4O4S/c1-2-14-33-24-13-12-22(38-15-4-5-18-8-10-19(11-9-18)27(35)36)17-23(24)25(26(33)34)31-32-28(37)30-21-7-3-6-20(29)16-21/h3,6-13,16-17,34H,2,4-5,14-15H2,1H3,(H,30,37)(H,35,36)/b32-31+
InChIKeyBAXZDTKWPVGZPC-QNEJGDQOSA-N
XLogP7.63
TPSA116.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.61
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-Hydroxy-1-prop-2-enylindol-3-yl)imino-3-(4-methylsulfonylphenyl)urea
CID 168285323
N'-{1-[(dibenzylamino)methyl]-2-oxo-1,2-dihydro-3H-indol-3-ylidene}thiophene-2-carbohydrazide
CID 135619855
4-[2-[1-Hexyl-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoic acid
CID 135400855
4-[2-[3-[[2-Chloro-3-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylethyl]benzoic acid
CID 135407392
4-[3-(3-((3-fluoroanilinocarbonyl)hydrazono)-2-oxo-1-pentyl-2,3-dihydro-1H-indol-5-ylsulfanyl)propyl]benzoic acid
CID 135407437
4-[2-[3-[(4-Fluorophenyl)carbamoyldiazenyl]-1-heptyl-2-hydroxyindol-5-yl]sulfanylethyl]benzoic acid
CID 135414304
Methyl 4-[2-[2-hydroxy-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoate
CID 135414310
Methyl 4-[2-[3-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-(2-phenylethyl)indol-5-yl]sulfanylethyl]benzoate
CID 135414313
4-[2-[3-[(4-Fluorophenyl)carbamoyldiazenyl]-1-hexyl-2-hydroxyindol-5-yl]sulfanylethyl]benzoic acid
CID 135414527
4-[3-[3-[[2-Chloro-4-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylpropyl]benzoic acid
CID 135422317
4-[2-[1-Heptyl-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoic acid
CID 135422361
4-[2-[3-[[2-Chloro-4-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-(2-phenylethyl)indol-5-yl]sulfanylethyl]benzoic acid
CID 135422365

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[(3-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylpropyl]benzoic acid?
The IUPAC name of 4-[3-[3-[(3-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylpropyl]benzoic acid (CID 135424717) is 4-[3-[3-[(3-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylpropyl]benzoic acid.
What is the SMILES notation for 4-[3-[3-[(3-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylpropyl]benzoic acid?
The canonical SMILES for 4-[3-[3-[(3-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylpropyl]benzoic acid is CCCn1c(O)c(/N=N/C(=O)Nc2cccc(F)c2)c2cc(SCCCc3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[3-[3-[(3-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylpropyl]benzoic acid?
The InChIKey is BAXZDTKWPVGZPC-QNEJGDQOSA-N. The full InChI is InChI=1S/C28H27FN4O4S/c1-2-14-33-24-13-12-22(38-15-4-5-18-8-10-19(11-9-18)27(35)36)17-23(24)25(26(33)34)31-32-28(37)30-21-7-3-6-20(29)16-21/h3,6-13,16-17,34H,2,4-5,14-15H2,1H3,(H,30,37)(H,35,36)/b32-31+.
What are the key properties of 4-[3-[3-[(3-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylpropyl]benzoic acid?
4-[3-[3-[(3-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylpropyl]benzoic acid has a molecular weight of 534.61 g/mol, XLogP of 7.63, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[(3-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylpropyl]benzoic acid is sourced from PubChem (CID 135424717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).