4-[3-[2-hydroxy-1-propyl-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylpropyl]benzoic acid

C29H27F3N4O4S — CID 135428216

IUPAC4-[3-[2-hydroxy-1-propyl-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylpropyl]benzoic acid
SMILESCCCn1c(O)c(/N=N/C(=O)Nc2cccc(C(F)(F)F)c2)c2cc(SCCCc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C29H27F3N4O4S/c1-2-14-36-24-13-12-22(41-15-4-5-18-8-10-19(11-9-18)27(38)39)17-23(24)25(26(36)37)34-35-28(40)33-21-7-3-6-20(16-21)29(30,31)32/h3,6-13,16-17,37H,2,4-5,14-15H2,1H3,(H,33,40)(H,38,39)/b35-34+
InChIKeyWNAVKHNFFHPVHG-XAHDOWKMSA-N
MW584.62 g/mol
LogP8.51
Rot. Bonds10

About 4-[3-[2-hydroxy-1-propyl-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylpropyl]benzoic acid

4-[3-[2-hydroxy-1-propyl-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylpropyl]benzoic acid (PubChem CID 135428216) has the molecular formula C29H27F3N4O4S and a molecular weight of 584.62 g/mol. Its IUPAC name is 4-[3-[2-hydroxy-1-propyl-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylpropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-hydroxy-1-propyl-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylpropyl]benzoic acid
PubChem CID135428216
Molecular FormulaC29H27F3N4O4S
Molecular Weight584.62 g/mol
Exact Mass584.17
IUPAC Name4-[3-[2-hydroxy-1-propyl-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylpropyl]benzoic acid
SMILESCCCn1c(O)c(/N=N/C(=O)Nc2cccc(C(F)(F)F)c2)c2cc(SCCCc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C29H27F3N4O4S/c1-2-14-36-24-13-12-22(41-15-4-5-18-8-10-19(11-9-18)27(38)39)17-23(24)25(26(36)37)34-35-28(40)33-21-7-3-6-20(16-21)29(30,31)32/h3,6-13,16-17,37H,2,4-5,14-15H2,1H3,(H,33,40)(H,38,39)/b35-34+
InChIKeyWNAVKHNFFHPVHG-XAHDOWKMSA-N
XLogP8.51
TPSA116.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.62
LogP ≤ 58.51
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

4-[3-[3-[(3-chlorophenyl)carbamoyldiazenyl]-2-hydroxy-1-pentylindol-5-yl]sulfanylpropyl]benzoic acid
CID 135492852
4-[2-[1-hexyl-2-hydroxy-3-(phenylcarbamoyldiazenyl)indol-5-yl]sulfanylethyl]benzoic acid
CID 135438393
4-[2-[3-[[2-chloro-3-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylethyl]benzoic acid
CID 135407392
N-(4-butylphenyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 108501318
1-[1-ethyl-2-hydroxy-5-(trifluoromethyl)indol-3-yl]imino-3-(3-methoxyphenyl)thiourea
CID 156828530
1-(4-hexylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 27255794
1-[2-hydroxy-1-methyl-5-(trifluoromethoxy)indol-3-yl]imino-3-phenylurea
CID 139245061
1-butyl-3-methyl-N-[3-(trifluoromethyl)phenyl]indole-2-carboxamide
CID 110501236
2-[(5-phenyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 126103323
4-(3-phenylpropylsulfanyl)benzoic acid
CID 22487003
methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbutanoate
CID 43378316
1-N-butyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109043779

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-hydroxy-1-propyl-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylpropyl]benzoic acid?
The IUPAC name of 4-[3-[2-hydroxy-1-propyl-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylpropyl]benzoic acid (CID 135428216) is 4-[3-[2-hydroxy-1-propyl-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylpropyl]benzoic acid.
What is the SMILES notation for 4-[3-[2-hydroxy-1-propyl-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylpropyl]benzoic acid?
The canonical SMILES for 4-[3-[2-hydroxy-1-propyl-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylpropyl]benzoic acid is CCCn1c(O)c(/N=N/C(=O)Nc2cccc(C(F)(F)F)c2)c2cc(SCCCc3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[3-[2-hydroxy-1-propyl-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylpropyl]benzoic acid?
The InChIKey is WNAVKHNFFHPVHG-XAHDOWKMSA-N. The full InChI is InChI=1S/C29H27F3N4O4S/c1-2-14-36-24-13-12-22(41-15-4-5-18-8-10-19(11-9-18)27(38)39)17-23(24)25(26(36)37)34-35-28(40)33-21-7-3-6-20(16-21)29(30,31)32/h3,6-13,16-17,37H,2,4-5,14-15H2,1H3,(H,33,40)(H,38,39)/b35-34+.
What are the key properties of 4-[3-[2-hydroxy-1-propyl-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylpropyl]benzoic acid?
4-[3-[2-hydroxy-1-propyl-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylpropyl]benzoic acid has a molecular weight of 584.62 g/mol, XLogP of 8.51, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-hydroxy-1-propyl-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylpropyl]benzoic acid is sourced from PubChem (CID 135428216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).