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

C28H24ClF3N4O4S — CID 135407392

IUPAC4-[2-[3-[[2-chloro-3-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylethyl]benzoic acid
SMILESCCCn1c(O)c(/N=N/C(=O)Nc2cccc(C(F)(F)F)c2Cl)c2cc(SCCc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C28H24ClF3N4O4S/c1-2-13-36-22-11-10-18(41-14-12-16-6-8-17(9-7-16)26(38)39)15-19(22)24(25(36)37)34-35-27(40)33-21-5-3-4-20(23(21)29)28(30,31)32/h3-11,15,37H,2,12-14H2,1H3,(H,33,40)(H,38,39)/b35-34+
InChIKeyHNAZBFUIJGEWJT-XAHDOWKMSA-N
MW605.04 g/mol
LogP8.78
Rot. Bonds9

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

4-[2-[3-[[2-chloro-3-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylethyl]benzoic acid (PubChem CID 135407392) has the molecular formula C28H24ClF3N4O4S and a molecular weight of 605.04 g/mol. Its IUPAC name is 4-[2-[3-[[2-chloro-3-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-[[2-chloro-3-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylethyl]benzoic acid
PubChem CID135407392
Molecular FormulaC28H24ClF3N4O4S
Molecular Weight605.04 g/mol
Exact Mass604.12
IUPAC Name4-[2-[3-[[2-chloro-3-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylethyl]benzoic acid
SMILESCCCn1c(O)c(/N=N/C(=O)Nc2cccc(C(F)(F)F)c2Cl)c2cc(SCCc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C28H24ClF3N4O4S/c1-2-13-36-22-11-10-18(41-14-12-16-6-8-17(9-7-16)26(38)39)15-19(22)24(25(36)37)34-35-27(40)33-21-5-3-4-20(23(21)29)28(30,31)32/h3-11,15,37H,2,12-14H2,1H3,(H,33,40)(H,38,39)/b35-34+
InChIKeyHNAZBFUIJGEWJT-XAHDOWKMSA-N
XLogP8.78
TPSA116.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.04
LogP ≤ 58.78
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

4-[3-[2-hydroxy-1-propyl-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylpropyl]benzoic acid
CID 135428216
4-[2-[1-hexyl-2-hydroxy-3-(phenylcarbamoyldiazenyl)indol-5-yl]sulfanylethyl]benzoic acid
CID 135438393
4-[3-[3-[(3-chlorophenyl)carbamoyldiazenyl]-2-hydroxy-1-pentylindol-5-yl]sulfanylpropyl]benzoic acid
CID 135492852
N-(2-hydroxy-1-propylindol-3-yl)iminobenzamide
CID 5030390
4-[2-[3,5-dichloro-2-[(E)-2-[2-fluoro-3-(trifluoromethyl)phenyl]ethenyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
CID 59406036
4-(2-phenylsulfanylethyl)benzoic acid
CID 22986814
2-[[5-(2-phenylethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1304438
4-[2-(3,3-dimethoxy-2-oxo-1-propylindol-5-yl)sulfanylethyl]benzoic acid
CID 69357569
2-hydroxy-N-(2-hydroxy-5-methoxy-1-propylindol-3-yl)iminobenzamide
CID 4505477
4-bromo-N-(2-hydroxy-1-propylindol-3-yl)iminobenzamide
CID 4001444
N-[(Z)-3-[(5-bromo-2-hydroxy-1-propylindol-3-yl)diazenyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135936687
(5-fluoro-2-hydroxy-1-propylindol-3-yl)iminothiourea
CID 953934

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[[2-chloro-3-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylethyl]benzoic acid?
The IUPAC name of 4-[2-[3-[[2-chloro-3-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylethyl]benzoic acid (CID 135407392) is 4-[2-[3-[[2-chloro-3-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylethyl]benzoic acid.
What is the SMILES notation for 4-[2-[3-[[2-chloro-3-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylethyl]benzoic acid?
The canonical SMILES for 4-[2-[3-[[2-chloro-3-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylethyl]benzoic acid is CCCn1c(O)c(/N=N/C(=O)Nc2cccc(C(F)(F)F)c2Cl)c2cc(SCCc3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[2-[3-[[2-chloro-3-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylethyl]benzoic acid?
The InChIKey is HNAZBFUIJGEWJT-XAHDOWKMSA-N. The full InChI is InChI=1S/C28H24ClF3N4O4S/c1-2-13-36-22-11-10-18(41-14-12-16-6-8-17(9-7-16)26(38)39)15-19(22)24(25(36)37)34-35-27(40)33-21-5-3-4-20(23(21)29)28(30,31)32/h3-11,15,37H,2,12-14H2,1H3,(H,33,40)(H,38,39)/b35-34+.
What are the key properties of 4-[2-[3-[[2-chloro-3-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylethyl]benzoic acid?
4-[2-[3-[[2-chloro-3-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylethyl]benzoic acid has a molecular weight of 605.04 g/mol, XLogP of 8.78, 9 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-3-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylethyl]benzoic acid is sourced from PubChem (CID 135407392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).