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

C31H31F3N4O4S — CID 135400855

IUPAC4-[2-[1-hexyl-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoic acid
SMILESCCCCCCn1c(O)c(/N=N/C(=O)Nc2cccc(C(F)(F)F)c2)c2cc(SCCc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C31H31F3N4O4S/c1-2-3-4-5-16-38-26-14-13-24(43-17-15-20-9-11-21(12-10-20)29(40)41)19-25(26)27(28(38)39)36-37-30(42)35-23-8-6-7-22(18-23)31(32,33)34/h6-14,18-19,39H,2-5,15-17H2,1H3,(H,35,42)(H,40,41)/b37-36+
InChIKeyZAOBGSDJPVMUSP-BSRQYYOTSA-N
MW612.67 g/mol
LogP9.29
Rot. Bonds12

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

4-[2-[1-hexyl-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoic acid (PubChem CID 135400855) has the molecular formula C31H31F3N4O4S and a molecular weight of 612.67 g/mol. Its IUPAC name is 4-[2-[1-hexyl-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-hexyl-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoic acid
PubChem CID135400855
Molecular FormulaC31H31F3N4O4S
Molecular Weight612.67 g/mol
Exact Mass612.20
IUPAC Name4-[2-[1-hexyl-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoic acid
SMILESCCCCCCn1c(O)c(/N=N/C(=O)Nc2cccc(C(F)(F)F)c2)c2cc(SCCc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C31H31F3N4O4S/c1-2-3-4-5-16-38-26-14-13-24(43-17-15-20-9-11-21(12-10-20)29(40)41)19-25(26)27(28(38)39)36-37-30(42)35-23-8-6-7-22(18-23)31(32,33)34/h6-14,18-19,39H,2-5,15-17H2,1H3,(H,35,42)(H,40,41)/b37-36+
InChIKeyZAOBGSDJPVMUSP-BSRQYYOTSA-N
XLogP9.29
TPSA116.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.67
LogP ≤ 59.29
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-hexyl-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoic acid?
The IUPAC name of 4-[2-[1-hexyl-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoic acid (CID 135400855) is 4-[2-[1-hexyl-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoic acid.
What is the SMILES notation for 4-[2-[1-hexyl-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoic acid?
The canonical SMILES for 4-[2-[1-hexyl-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoic acid is CCCCCCn1c(O)c(/N=N/C(=O)Nc2cccc(C(F)(F)F)c2)c2cc(SCCc3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[2-[1-hexyl-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoic acid?
The InChIKey is ZAOBGSDJPVMUSP-BSRQYYOTSA-N. The full InChI is InChI=1S/C31H31F3N4O4S/c1-2-3-4-5-16-38-26-14-13-24(43-17-15-20-9-11-21(12-10-20)29(40)41)19-25(26)27(28(38)39)36-37-30(42)35-23-8-6-7-22(18-23)31(32,33)34/h6-14,18-19,39H,2-5,15-17H2,1H3,(H,35,42)(H,40,41)/b37-36+.
What are the key properties of 4-[2-[1-hexyl-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoic acid?
4-[2-[1-hexyl-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoic acid has a molecular weight of 612.67 g/mol, XLogP of 9.29, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-hexyl-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoic acid is sourced from PubChem (CID 135400855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).