[2-[[[2-(1H-indol-3-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate

C24H18F3N3O4S — CID 73233881

IUPAC[2-[[[2-(1H-indol-3-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
SMILESO=C(Cc1c[nH]c2ccccc12)NN=Cc1ccccc1OS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H18F3N3O4S/c25-24(26,27)18-9-11-19(12-10-18)35(32,33)34-22-8-4-1-5-16(22)15-29-30-23(31)13-17-14-28-21-7-3-2-6-20(17)21/h1-12,14-15,28H,13H2,(H,30,31)
InChIKeyCJKBRNPBWYZSQR-UHFFFAOYSA-N
MW501.49 g/mol
LogP4.65
Rot. Bonds7

About [2-[[[2-(1H-indol-3-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate

[2-[[[2-(1H-indol-3-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate (PubChem CID 73233881) has the molecular formula C24H18F3N3O4S and a molecular weight of 501.49 g/mol. Its IUPAC name is [2-[[[2-(1H-indol-3-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[2-[[[2-(1H-indol-3-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
PubChem CID73233881
Molecular FormulaC24H18F3N3O4S
Molecular Weight501.49 g/mol
Exact Mass501.10
IUPAC Name[2-[[[2-(1H-indol-3-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
SMILESO=C(Cc1c[nH]c2ccccc12)NN=Cc1ccccc1OS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H18F3N3O4S/c25-24(26,27)18-9-11-19(12-10-18)35(32,33)34-22-8-4-1-5-16(22)15-29-30-23(31)13-17-14-28-21-7-3-2-6-20(17)21/h1-12,14-15,28H,13H2,(H,30,31)
InChIKeyCJKBRNPBWYZSQR-UHFFFAOYSA-N
XLogP4.65
TPSA100.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.49
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-[[[2-(1H-indol-3-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate with MolForge

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Related Compounds

[2-[[[2-(2-bromophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 73233918
[2-[[[2-(2-phenylmethoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 73233933
[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 73234025
[2-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 73233948
[2-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 6513197
[2-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 73233953
[2-[[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 3127361
N-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanamide
CID 6124304
N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-2-(1H-indol-3-yl)acetamide
CID 5411943
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(1H-indol-3-yl)acetamide
CID 136627449
[2-[[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-methylbenzenesulfonate
CID 73233988
2-(1H-indol-3-yl)-N-[(E)-(4-nitrosophenyl)methylideneamino]acetamide
CID 143326661

Frequently Asked Questions

What is the IUPAC name of [2-[[[2-(1H-indol-3-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [2-[[[2-(1H-indol-3-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate (CID 73233881) is [2-[[[2-(1H-indol-3-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [2-[[[2-(1H-indol-3-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [2-[[[2-(1H-indol-3-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate is O=C(Cc1c[nH]c2ccccc12)NN=Cc1ccccc1OS(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-[[[2-(1H-indol-3-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate?
The InChIKey is CJKBRNPBWYZSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O4S/c25-24(26,27)18-9-11-19(12-10-18)35(32,33)34-22-8-4-1-5-16(22)15-29-30-23(31)13-17-14-28-21-7-3-2-6-20(17)21/h1-12,14-15,28H,13H2,(H,30,31).
What are the key properties of [2-[[[2-(1H-indol-3-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate?
[2-[[[2-(1H-indol-3-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate has a molecular weight of 501.49 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[2-(1H-indol-3-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 73233881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).