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

C33H26ClF3N4O4S — CID 135422365

IUPAC4-[2-[3-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-(2-phenylethyl)indol-5-yl]sulfanylethyl]benzoic acid
SMILESO=C(/N=N/c1c(O)n(CCc2ccccc2)c2ccc(SCCc3ccc(C(=O)O)cc3)cc12)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C33H26ClF3N4O4S/c34-26-18-23(33(35,36)37)10-12-27(26)38-32(45)40-39-29-25-19-24(46-17-15-21-6-8-22(9-7-21)31(43)44)11-13-28(25)41(30(29)42)16-14-20-4-2-1-3-5-20/h1-13,18-19,42H,14-17H2,(H,38,45)(H,43,44)/b40-39+
InChIKeyNHDMFQCWYQSBIB-XQQUEIPISA-N
MW667.11 g/mol
LogP9.61
Rot. Bonds10

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

4-[2-[3-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-(2-phenylethyl)indol-5-yl]sulfanylethyl]benzoic acid (PubChem CID 135422365) has the molecular formula C33H26ClF3N4O4S and a molecular weight of 667.11 g/mol. Its IUPAC name is 4-[2-[3-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-(2-phenylethyl)indol-5-yl]sulfanylethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-(2-phenylethyl)indol-5-yl]sulfanylethyl]benzoic acid
PubChem CID135422365
Molecular FormulaC33H26ClF3N4O4S
Molecular Weight667.11 g/mol
Exact Mass666.13
IUPAC Name4-[2-[3-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-(2-phenylethyl)indol-5-yl]sulfanylethyl]benzoic acid
SMILESO=C(/N=N/c1c(O)n(CCc2ccccc2)c2ccc(SCCc3ccc(C(=O)O)cc3)cc12)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C33H26ClF3N4O4S/c34-26-18-23(33(35,36)37)10-12-27(26)38-32(45)40-39-29-25-19-24(46-17-15-21-6-8-22(9-7-21)31(43)44)11-13-28(25)41(30(29)42)16-14-20-4-2-1-3-5-20/h1-13,18-19,42H,14-17H2,(H,38,45)(H,43,44)/b40-39+
InChIKeyNHDMFQCWYQSBIB-XQQUEIPISA-N
XLogP9.61
TPSA116.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.11
LogP ≤ 59.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 135400855
CID 135400855
CID 135407392
CID 135407392
CID 135407437
CID 135407437
CID 135414304
CID 135414304
CID 135414310
CID 135414310
CID 135414313
CID 135414313
CID 135414527
CID 135414527
CID 135422317
CID 135422317
CID 135422361
CID 135422361
CID 135424290
CID 135424290
CID 135424293
CID 135424293
CID 135424297
CID 135424297

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-(2-phenylethyl)indol-5-yl]sulfanylethyl]benzoic acid?
The IUPAC name of 4-[2-[3-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-(2-phenylethyl)indol-5-yl]sulfanylethyl]benzoic acid (CID 135422365) is 4-[2-[3-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-(2-phenylethyl)indol-5-yl]sulfanylethyl]benzoic acid.
What is the SMILES notation for 4-[2-[3-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-(2-phenylethyl)indol-5-yl]sulfanylethyl]benzoic acid?
The canonical SMILES for 4-[2-[3-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-(2-phenylethyl)indol-5-yl]sulfanylethyl]benzoic acid is O=C(/N=N/c1c(O)n(CCc2ccccc2)c2ccc(SCCc3ccc(C(=O)O)cc3)cc12)Nc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 4-[2-[3-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-(2-phenylethyl)indol-5-yl]sulfanylethyl]benzoic acid?
The InChIKey is NHDMFQCWYQSBIB-XQQUEIPISA-N. The full InChI is InChI=1S/C33H26ClF3N4O4S/c34-26-18-23(33(35,36)37)10-12-27(26)38-32(45)40-39-29-25-19-24(46-17-15-21-6-8-22(9-7-21)31(43)44)11-13-28(25)41(30(29)42)16-14-20-4-2-1-3-5-20/h1-13,18-19,42H,14-17H2,(H,38,45)(H,43,44)/b40-39+.
What are the key properties of 4-[2-[3-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-(2-phenylethyl)indol-5-yl]sulfanylethyl]benzoic acid?
4-[2-[3-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-(2-phenylethyl)indol-5-yl]sulfanylethyl]benzoic acid has a molecular weight of 667.11 g/mol, XLogP of 9.61, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-(2-phenylethyl)indol-5-yl]sulfanylethyl]benzoic acid is sourced from PubChem (CID 135422365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).