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

C31H31F3N4O4S — CID 135428054

IUPAC4-[3-[2-hydroxy-1-pentyl-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylpropyl]benzoic acid
SMILESCCCCCn1c(O)c(/N=N/C(=O)Nc2cccc(C(F)(F)F)c2)c2cc(SCCCc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C31H31F3N4O4S/c1-2-3-4-16-38-26-15-14-24(43-17-6-7-20-10-12-21(13-11-20)29(40)41)19-25(26)27(28(38)39)36-37-30(42)35-23-9-5-8-22(18-23)31(32,33)34/h5,8-15,18-19,39H,2-4,6-7,16-17H2,1H3,(H,35,42)(H,40,41)/b37-36+
InChIKeyVBVQIZLQUGOXSU-BSRQYYOTSA-N
MW612.67 g/mol
LogP9.29
Rot. Bonds12

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

4-[3-[2-hydroxy-1-pentyl-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylpropyl]benzoic acid (PubChem CID 135428054) has the molecular formula C31H31F3N4O4S and a molecular weight of 612.67 g/mol. Its IUPAC name is 4-[3-[2-hydroxy-1-pentyl-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylpropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-hydroxy-1-pentyl-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylpropyl]benzoic acid
PubChem CID135428054
Molecular FormulaC31H31F3N4O4S
Molecular Weight612.67 g/mol
Exact Mass612.20
IUPAC Name4-[3-[2-hydroxy-1-pentyl-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylpropyl]benzoic acid
SMILESCCCCCn1c(O)c(/N=N/C(=O)Nc2cccc(C(F)(F)F)c2)c2cc(SCCCc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C31H31F3N4O4S/c1-2-3-4-16-38-26-15-14-24(43-17-6-7-20-10-12-21(13-11-20)29(40)41)19-25(26)27(28(38)39)36-37-30(42)35-23-9-5-8-22(18-23)31(32,33)34/h5,8-15,18-19,39H,2-4,6-7,16-17H2,1H3,(H,35,42)(H,40,41)/b37-36+
InChIKeyVBVQIZLQUGOXSU-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-[3-[2-hydroxy-1-pentyl-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylpropyl]benzoic acid?
The IUPAC name of 4-[3-[2-hydroxy-1-pentyl-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylpropyl]benzoic acid (CID 135428054) is 4-[3-[2-hydroxy-1-pentyl-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylpropyl]benzoic acid.
What is the SMILES notation for 4-[3-[2-hydroxy-1-pentyl-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylpropyl]benzoic acid?
The canonical SMILES for 4-[3-[2-hydroxy-1-pentyl-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylpropyl]benzoic acid is CCCCCn1c(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-pentyl-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylpropyl]benzoic acid?
The InChIKey is VBVQIZLQUGOXSU-BSRQYYOTSA-N. The full InChI is InChI=1S/C31H31F3N4O4S/c1-2-3-4-16-38-26-15-14-24(43-17-6-7-20-10-12-21(13-11-20)29(40)41)19-25(26)27(28(38)39)36-37-30(42)35-23-9-5-8-22(18-23)31(32,33)34/h5,8-15,18-19,39H,2-4,6-7,16-17H2,1H3,(H,35,42)(H,40,41)/b37-36+.
What are the key properties of 4-[3-[2-hydroxy-1-pentyl-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylpropyl]benzoic acid?
4-[3-[2-hydroxy-1-pentyl-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylpropyl]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-[3-[2-hydroxy-1-pentyl-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylpropyl]benzoic acid is sourced from PubChem (CID 135428054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).