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

C32H33F3N4O4S — CID 135422361

IUPAC4-[2-[1-heptyl-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoic acid
SMILESCCCCCCCn1c(O)c(/N=N/C(=O)Nc2cccc(C(F)(F)F)c2)c2cc(SCCc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C32H33F3N4O4S/c1-2-3-4-5-6-17-39-27-15-14-25(44-18-16-21-10-12-22(13-11-21)30(41)42)20-26(27)28(29(39)40)37-38-31(43)36-24-9-7-8-23(19-24)32(33,34)35/h7-15,19-20,40H,2-6,16-18H2,1H3,(H,36,43)(H,41,42)/b38-37+
InChIKeyKXZBWLZWHSFTGE-HEFFKOSUSA-N
MW626.70 g/mol
LogP9.68
Rot. Bonds13

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

4-[2-[1-heptyl-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoic acid (PubChem CID 135422361) has the molecular formula C32H33F3N4O4S and a molecular weight of 626.70 g/mol. Its IUPAC name is 4-[2-[1-heptyl-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-heptyl-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoic acid
PubChem CID135422361
Molecular FormulaC32H33F3N4O4S
Molecular Weight626.70 g/mol
Exact Mass626.22
IUPAC Name4-[2-[1-heptyl-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoic acid
SMILESCCCCCCCn1c(O)c(/N=N/C(=O)Nc2cccc(C(F)(F)F)c2)c2cc(SCCc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C32H33F3N4O4S/c1-2-3-4-5-6-17-39-27-15-14-25(44-18-16-21-10-12-22(13-11-21)30(41)42)20-26(27)28(29(39)40)37-38-31(43)36-24-9-7-8-23(19-24)32(33,34)35/h7-15,19-20,40H,2-6,16-18H2,1H3,(H,36,43)(H,41,42)/b38-37+
InChIKeyKXZBWLZWHSFTGE-HEFFKOSUSA-N
XLogP9.68
TPSA116.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.70
LogP ≤ 59.68
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-heptyl-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoic acid?
The IUPAC name of 4-[2-[1-heptyl-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoic acid (CID 135422361) is 4-[2-[1-heptyl-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoic acid.
What is the SMILES notation for 4-[2-[1-heptyl-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoic acid?
The canonical SMILES for 4-[2-[1-heptyl-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoic acid is CCCCCCCn1c(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-heptyl-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoic acid?
The InChIKey is KXZBWLZWHSFTGE-HEFFKOSUSA-N. The full InChI is InChI=1S/C32H33F3N4O4S/c1-2-3-4-5-6-17-39-27-15-14-25(44-18-16-21-10-12-22(13-11-21)30(41)42)20-26(27)28(29(39)40)37-38-31(43)36-24-9-7-8-23(19-24)32(33,34)35/h7-15,19-20,40H,2-6,16-18H2,1H3,(H,36,43)(H,41,42)/b38-37+.
What are the key properties of 4-[2-[1-heptyl-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoic acid?
4-[2-[1-heptyl-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoic acid has a molecular weight of 626.70 g/mol, XLogP of 9.68, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-heptyl-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoic acid is sourced from PubChem (CID 135422361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).