[2-[(3-fluorophenyl)methylsulfanyl]-1H-indol-3-yl]-[3-(trifluoromethyl)phenyl]diazene

C22H15F4N3S — CID 5184063

IUPAC[2-[(3-fluorophenyl)methylsulfanyl]-1H-indol-3-yl]-[3-(trifluoromethyl)phenyl]diazene
SMILESFc1cccc(CSc2[nH]c3ccccc3c2/N=N/c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H15F4N3S/c23-16-7-3-5-14(11-16)13-30-21-20(18-9-1-2-10-19(18)27-21)29-28-17-8-4-6-15(12-17)22(24,25)26/h1-12,27H,13H2/b29-28+
InChIKeyQAZLKUMQOHGAGN-ZQHSETAFSA-N
MW429.44 g/mol
LogP8.03
Rot. Bonds5

About [2-[(3-fluorophenyl)methylsulfanyl]-1H-indol-3-yl]-[3-(trifluoromethyl)phenyl]diazene

[2-[(3-fluorophenyl)methylsulfanyl]-1H-indol-3-yl]-[3-(trifluoromethyl)phenyl]diazene (PubChem CID 5184063) has the molecular formula C22H15F4N3S and a molecular weight of 429.44 g/mol. Its IUPAC name is [2-[(3-fluorophenyl)methylsulfanyl]-1H-indol-3-yl]-[3-(trifluoromethyl)phenyl]diazene.

Molecular Properties

Compound Name[2-[(3-fluorophenyl)methylsulfanyl]-1H-indol-3-yl]-[3-(trifluoromethyl)phenyl]diazene
PubChem CID5184063
Molecular FormulaC22H15F4N3S
Molecular Weight429.44 g/mol
Exact Mass429.09
IUPAC Name[2-[(3-fluorophenyl)methylsulfanyl]-1H-indol-3-yl]-[3-(trifluoromethyl)phenyl]diazene
SMILESFc1cccc(CSc2[nH]c3ccccc3c2/N=N/c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H15F4N3S/c23-16-7-3-5-14(11-16)13-30-21-20(18-9-1-2-10-19(18)27-21)29-28-17-8-4-6-15(12-17)22(24,25)26/h1-12,27H,13H2/b29-28+
InChIKeyQAZLKUMQOHGAGN-ZQHSETAFSA-N
XLogP8.03
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.44
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [2-[(3-fluorophenyl)methylsulfanyl]-1H-indol-3-yl]-[3-(trifluoromethyl)phenyl]diazene?
The IUPAC name of [2-[(3-fluorophenyl)methylsulfanyl]-1H-indol-3-yl]-[3-(trifluoromethyl)phenyl]diazene (CID 5184063) is [2-[(3-fluorophenyl)methylsulfanyl]-1H-indol-3-yl]-[3-(trifluoromethyl)phenyl]diazene.
What is the SMILES notation for [2-[(3-fluorophenyl)methylsulfanyl]-1H-indol-3-yl]-[3-(trifluoromethyl)phenyl]diazene?
The canonical SMILES for [2-[(3-fluorophenyl)methylsulfanyl]-1H-indol-3-yl]-[3-(trifluoromethyl)phenyl]diazene is Fc1cccc(CSc2[nH]c3ccccc3c2/N=N/c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of [2-[(3-fluorophenyl)methylsulfanyl]-1H-indol-3-yl]-[3-(trifluoromethyl)phenyl]diazene?
The InChIKey is QAZLKUMQOHGAGN-ZQHSETAFSA-N. The full InChI is InChI=1S/C22H15F4N3S/c23-16-7-3-5-14(11-16)13-30-21-20(18-9-1-2-10-19(18)27-21)29-28-17-8-4-6-15(12-17)22(24,25)26/h1-12,27H,13H2/b29-28+.
What are the key properties of [2-[(3-fluorophenyl)methylsulfanyl]-1H-indol-3-yl]-[3-(trifluoromethyl)phenyl]diazene?
[2-[(3-fluorophenyl)methylsulfanyl]-1H-indol-3-yl]-[3-(trifluoromethyl)phenyl]diazene has a molecular weight of 429.44 g/mol, XLogP of 8.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluorophenyl)methylsulfanyl]-1H-indol-3-yl]-[3-(trifluoromethyl)phenyl]diazene is sourced from PubChem (CID 5184063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).