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

C32H27FN4O4S — CID 135424297

IUPAC4-[2-[3-[(4-fluorophenyl)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(F)cc1
InChIInChI=1S/C32H27FN4O4S/c33-24-10-12-25(13-11-24)34-32(41)36-35-29-27-20-26(42-19-17-22-6-8-23(9-7-22)31(39)40)14-15-28(27)37(30(29)38)18-16-21-4-2-1-3-5-21/h1-15,20,38H,16-19H2,(H,34,41)(H,39,40)/b36-35+
InChIKeyALLGIBDQNQBWJA-ULDVOPSXSA-N
MW582.66 g/mol
LogP8.08
Rot. Bonds10

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

4-[2-[3-[(4-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-(2-phenylethyl)indol-5-yl]sulfanylethyl]benzoic acid (PubChem CID 135424297) has the molecular formula C32H27FN4O4S and a molecular weight of 582.66 g/mol. Its IUPAC name is 4-[2-[3-[(4-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-(2-phenylethyl)indol-5-yl]sulfanylethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-[(4-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-(2-phenylethyl)indol-5-yl]sulfanylethyl]benzoic acid
PubChem CID135424297
Molecular FormulaC32H27FN4O4S
Molecular Weight582.66 g/mol
Exact Mass582.17
IUPAC Name4-[2-[3-[(4-fluorophenyl)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(F)cc1
InChIInChI=1S/C32H27FN4O4S/c33-24-10-12-25(13-11-24)34-32(41)36-35-29-27-20-26(42-19-17-22-6-8-23(9-7-22)31(39)40)14-15-28(27)37(30(29)38)18-16-21-4-2-1-3-5-21/h1-15,20,38H,16-19H2,(H,34,41)(H,39,40)/b36-35+
InChIKeyALLGIBDQNQBWJA-ULDVOPSXSA-N
XLogP8.08
TPSA116.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.66
LogP ≤ 58.08
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[(4-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-(2-phenylethyl)indol-5-yl]sulfanylethyl]benzoic acid?
The IUPAC name of 4-[2-[3-[(4-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-(2-phenylethyl)indol-5-yl]sulfanylethyl]benzoic acid (CID 135424297) is 4-[2-[3-[(4-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-(2-phenylethyl)indol-5-yl]sulfanylethyl]benzoic acid.
What is the SMILES notation for 4-[2-[3-[(4-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-(2-phenylethyl)indol-5-yl]sulfanylethyl]benzoic acid?
The canonical SMILES for 4-[2-[3-[(4-fluorophenyl)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(F)cc1.
What is the InChIKey of 4-[2-[3-[(4-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-(2-phenylethyl)indol-5-yl]sulfanylethyl]benzoic acid?
The InChIKey is ALLGIBDQNQBWJA-ULDVOPSXSA-N. The full InChI is InChI=1S/C32H27FN4O4S/c33-24-10-12-25(13-11-24)34-32(41)36-35-29-27-20-26(42-19-17-22-6-8-23(9-7-22)31(39)40)14-15-28(27)37(30(29)38)18-16-21-4-2-1-3-5-21/h1-15,20,38H,16-19H2,(H,34,41)(H,39,40)/b36-35+.
What are the key properties of 4-[2-[3-[(4-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-(2-phenylethyl)indol-5-yl]sulfanylethyl]benzoic acid?
4-[2-[3-[(4-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-(2-phenylethyl)indol-5-yl]sulfanylethyl]benzoic acid has a molecular weight of 582.66 g/mol, XLogP of 8.08, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[(4-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-(2-phenylethyl)indol-5-yl]sulfanylethyl]benzoic acid is sourced from PubChem (CID 135424297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).