4-(4-fluorophenyl)sulfanyl-3-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-indol-2-ol

C21H13F4N3OS — CID 171905390

IUPAC4-(4-fluorophenyl)sulfanyl-3-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-indol-2-ol
SMILESOc1[nH]c2cccc(Sc3ccc(F)cc3)c2c1/N=N/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H13F4N3OS/c22-13-7-9-15(10-8-13)30-17-6-2-5-16-18(17)19(20(29)26-16)28-27-14-4-1-3-12(11-14)21(23,24)25/h1-11,26,29H/b28-27+
InChIKeyQPZJGHMFKNNBBJ-BYYHNAKLSA-N
MW431.41 g/mol
LogP7.60
Rot. Bonds4

About 4-(4-fluorophenyl)sulfanyl-3-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-indol-2-ol

4-(4-fluorophenyl)sulfanyl-3-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-indol-2-ol (PubChem CID 171905390) has the molecular formula C21H13F4N3OS and a molecular weight of 431.41 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfanyl-3-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-indol-2-ol.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfanyl-3-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-indol-2-ol
PubChem CID171905390
Molecular FormulaC21H13F4N3OS
Molecular Weight431.41 g/mol
Exact Mass431.07
IUPAC Name4-(4-fluorophenyl)sulfanyl-3-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-indol-2-ol
SMILESOc1[nH]c2cccc(Sc3ccc(F)cc3)c2c1/N=N/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H13F4N3OS/c22-13-7-9-15(10-8-13)30-17-6-2-5-16-18(17)19(20(29)26-16)28-27-14-4-1-3-12(11-14)21(23,24)25/h1-11,26,29H/b28-27+
InChIKeyQPZJGHMFKNNBBJ-BYYHNAKLSA-N
XLogP7.60
TPSA60.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.41
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-fluorophenyl)sulfanyl-3-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-indol-2-ol?
The IUPAC name of 4-(4-fluorophenyl)sulfanyl-3-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-indol-2-ol (CID 171905390) is 4-(4-fluorophenyl)sulfanyl-3-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-indol-2-ol.
What is the SMILES notation for 4-(4-fluorophenyl)sulfanyl-3-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-indol-2-ol?
The canonical SMILES for 4-(4-fluorophenyl)sulfanyl-3-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-indol-2-ol is Oc1[nH]c2cccc(Sc3ccc(F)cc3)c2c1/N=N/c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-(4-fluorophenyl)sulfanyl-3-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-indol-2-ol?
The InChIKey is QPZJGHMFKNNBBJ-BYYHNAKLSA-N. The full InChI is InChI=1S/C21H13F4N3OS/c22-13-7-9-15(10-8-13)30-17-6-2-5-16-18(17)19(20(29)26-16)28-27-14-4-1-3-12(11-14)21(23,24)25/h1-11,26,29H/b28-27+.
What are the key properties of 4-(4-fluorophenyl)sulfanyl-3-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-indol-2-ol?
4-(4-fluorophenyl)sulfanyl-3-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-indol-2-ol has a molecular weight of 431.41 g/mol, XLogP of 7.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfanyl-3-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-indol-2-ol is sourced from PubChem (CID 171905390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).