methyl 4-[2-[2-hydroxy-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoate

C34H29F3N4O4S — CID 135414310

IUPACmethyl 4-[2-[2-hydroxy-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoate
SMILESCOC(=O)c1ccc(CCSc2ccc3c(c2)c(/N=N/C(=O)Nc2cccc(C(F)(F)F)c2)c(O)n3CCc2ccccc2)cc1
InChIInChI=1S/C34H29F3N4O4S/c1-45-32(43)24-12-10-23(11-13-24)17-19-46-27-14-15-29-28(21-27)30(31(42)41(29)18-16-22-6-3-2-4-7-22)39-40-33(44)38-26-9-5-8-25(20-26)34(35,36)37/h2-15,20-21,42H,16-19H2,1H3,(H,38,44)/b40-39+
InChIKeyFFNZHFGYNKCBED-XQQUEIPISA-N
MW646.69 g/mol
LogP9.05
Rot. Bonds10

About methyl 4-[2-[2-hydroxy-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoate

methyl 4-[2-[2-hydroxy-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoate (PubChem CID 135414310) has the molecular formula C34H29F3N4O4S and a molecular weight of 646.69 g/mol. Its IUPAC name is methyl 4-[2-[2-hydroxy-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-hydroxy-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoate
PubChem CID135414310
Molecular FormulaC34H29F3N4O4S
Molecular Weight646.69 g/mol
Exact Mass646.19
IUPAC Namemethyl 4-[2-[2-hydroxy-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoate
SMILESCOC(=O)c1ccc(CCSc2ccc3c(c2)c(/N=N/C(=O)Nc2cccc(C(F)(F)F)c2)c(O)n3CCc2ccccc2)cc1
InChIInChI=1S/C34H29F3N4O4S/c1-45-32(43)24-12-10-23(11-13-24)17-19-46-27-14-15-29-28(21-27)30(31(42)41(29)18-16-22-6-3-2-4-7-22)39-40-33(44)38-26-9-5-8-25(20-26)34(35,36)37/h2-15,20-21,42H,16-19H2,1H3,(H,38,44)/b40-39+
InChIKeyFFNZHFGYNKCBED-XQQUEIPISA-N
XLogP9.05
TPSA105.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.69
LogP ≤ 59.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-hydroxy-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoate?
The IUPAC name of methyl 4-[2-[2-hydroxy-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoate (CID 135414310) is methyl 4-[2-[2-hydroxy-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[2-hydroxy-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoate?
The canonical SMILES for methyl 4-[2-[2-hydroxy-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoate is COC(=O)c1ccc(CCSc2ccc3c(c2)c(/N=N/C(=O)Nc2cccc(C(F)(F)F)c2)c(O)n3CCc2ccccc2)cc1.
What is the InChIKey of methyl 4-[2-[2-hydroxy-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoate?
The InChIKey is FFNZHFGYNKCBED-XQQUEIPISA-N. The full InChI is InChI=1S/C34H29F3N4O4S/c1-45-32(43)24-12-10-23(11-13-24)17-19-46-27-14-15-29-28(21-27)30(31(42)41(29)18-16-22-6-3-2-4-7-22)39-40-33(44)38-26-9-5-8-25(20-26)34(35,36)37/h2-15,20-21,42H,16-19H2,1H3,(H,38,44)/b40-39+.
What are the key properties of methyl 4-[2-[2-hydroxy-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoate?
methyl 4-[2-[2-hydroxy-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoate has a molecular weight of 646.69 g/mol, XLogP of 9.05, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-hydroxy-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoate is sourced from PubChem (CID 135414310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).