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

C23H18F3N3S — CID 3809140

IUPAC[2-[(3-methylphenyl)methylsulfanyl]-1H-indol-3-yl]-[3-(trifluoromethyl)phenyl]diazene
SMILESCc1cccc(CSc2[nH]c3ccccc3c2/N=N/c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C23H18F3N3S/c1-15-6-4-7-16(12-15)14-30-22-21(19-10-2-3-11-20(19)27-22)29-28-18-9-5-8-17(13-18)23(24,25)26/h2-13,27H,14H2,1H3/b29-28+
InChIKeyXORSLGLUWLCWKL-ZQHSETAFSA-N
MW425.48 g/mol
LogP8.20
Rot. Bonds5

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

[2-[(3-methylphenyl)methylsulfanyl]-1H-indol-3-yl]-[3-(trifluoromethyl)phenyl]diazene (PubChem CID 3809140) has the molecular formula C23H18F3N3S and a molecular weight of 425.48 g/mol. Its IUPAC name is [2-[(3-methylphenyl)methylsulfanyl]-1H-indol-3-yl]-[3-(trifluoromethyl)phenyl]diazene.

Molecular Properties

Compound Name[2-[(3-methylphenyl)methylsulfanyl]-1H-indol-3-yl]-[3-(trifluoromethyl)phenyl]diazene
PubChem CID3809140
Molecular FormulaC23H18F3N3S
Molecular Weight425.48 g/mol
Exact Mass425.12
IUPAC Name[2-[(3-methylphenyl)methylsulfanyl]-1H-indol-3-yl]-[3-(trifluoromethyl)phenyl]diazene
SMILESCc1cccc(CSc2[nH]c3ccccc3c2/N=N/c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C23H18F3N3S/c1-15-6-4-7-16(12-15)14-30-22-21(19-10-2-3-11-20(19)27-22)29-28-18-9-5-8-17(13-18)23(24,25)26/h2-13,27H,14H2,1H3/b29-28+
InChIKeyXORSLGLUWLCWKL-ZQHSETAFSA-N
XLogP8.20
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 58.20
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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Related Compounds

[2-[(3-fluorophenyl)methylsulfanyl]-1H-indol-3-yl]-[3-(trifluoromethyl)phenyl]diazene
CID 5184063
(2-methylsulfanyl-1H-indol-3-yl)-[3-(trifluoromethyl)phenyl]diazene
CID 4271560
4-chloro-1-[(3-methylphenyl)methylsulfanyl]-2H-isoquinolin-3-one
CID 71053548
4-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]aniline
CID 79142990
5-fluoro-1-[(3-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile
CID 71053561
2,4,6-tris[(3-methylphenyl)diazenyl]benzene-1,3,5-triamine
CID 71410872
2-[(3-methylphenyl)methylsulfanyl]-1H-benzimidazole
CID 673905
1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 129029518
[3-[(3-methylphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-yl]methanol
CID 42795310
N-methyl-N-[(3-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 570901
4-(4-fluorophenyl)sulfanyl-3-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-indol-2-ol
CID 171905390
5-methyl-3-[[3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol
CID 136996538

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methylphenyl)methylsulfanyl]-1H-indol-3-yl]-[3-(trifluoromethyl)phenyl]diazene?
The IUPAC name of [2-[(3-methylphenyl)methylsulfanyl]-1H-indol-3-yl]-[3-(trifluoromethyl)phenyl]diazene (CID 3809140) is [2-[(3-methylphenyl)methylsulfanyl]-1H-indol-3-yl]-[3-(trifluoromethyl)phenyl]diazene.
What is the SMILES notation for [2-[(3-methylphenyl)methylsulfanyl]-1H-indol-3-yl]-[3-(trifluoromethyl)phenyl]diazene?
The canonical SMILES for [2-[(3-methylphenyl)methylsulfanyl]-1H-indol-3-yl]-[3-(trifluoromethyl)phenyl]diazene is Cc1cccc(CSc2[nH]c3ccccc3c2/N=N/c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of [2-[(3-methylphenyl)methylsulfanyl]-1H-indol-3-yl]-[3-(trifluoromethyl)phenyl]diazene?
The InChIKey is XORSLGLUWLCWKL-ZQHSETAFSA-N. The full InChI is InChI=1S/C23H18F3N3S/c1-15-6-4-7-16(12-15)14-30-22-21(19-10-2-3-11-20(19)27-22)29-28-18-9-5-8-17(13-18)23(24,25)26/h2-13,27H,14H2,1H3/b29-28+.
What are the key properties of [2-[(3-methylphenyl)methylsulfanyl]-1H-indol-3-yl]-[3-(trifluoromethyl)phenyl]diazene?
[2-[(3-methylphenyl)methylsulfanyl]-1H-indol-3-yl]-[3-(trifluoromethyl)phenyl]diazene has a molecular weight of 425.48 g/mol, XLogP of 8.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methylphenyl)methylsulfanyl]-1H-indol-3-yl]-[3-(trifluoromethyl)phenyl]diazene is sourced from PubChem (CID 3809140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).