5-[[3-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid

C22H15F3N4O5 — CID 17311301

IUPAC5-[[3-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(Cn2cc(/C=N/Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c3ccccc32)o1
InChIInChI=1S/C22H15F3N4O5/c23-22(24,25)14-5-7-17(19(9-14)29(32)33)27-26-10-13-11-28(18-4-2-1-3-16(13)18)12-15-6-8-20(34-15)21(30)31/h1-11,27H,12H2,(H,30,31)/b26-10+
InChIKeyBVKUYWYYPFRLGG-NSKAYECMSA-N
MW472.38 g/mol
LogP5.35
Rot. Bonds7

About 5-[[3-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid

5-[[3-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid (PubChem CID 17311301) has the molecular formula C22H15F3N4O5 and a molecular weight of 472.38 g/mol. Its IUPAC name is 5-[[3-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid
PubChem CID17311301
Molecular FormulaC22H15F3N4O5
Molecular Weight472.38 g/mol
Exact Mass472.10
IUPAC Name5-[[3-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(Cn2cc(/C=N/Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c3ccccc32)o1
InChIInChI=1S/C22H15F3N4O5/c23-22(24,25)14-5-7-17(19(9-14)29(32)33)27-26-10-13-11-28(18-4-2-1-3-16(13)18)12-15-6-8-20(34-15)21(30)31/h1-11,27H,12H2,(H,30,31)/b26-10+
InChIKeyBVKUYWYYPFRLGG-NSKAYECMSA-N
XLogP5.35
TPSA122.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.38
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_thiophene_A(11)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[[3-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[3-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid (CID 17311301) is 5-[[3-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[3-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[3-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid is O=C(O)c1ccc(Cn2cc(/C=N/Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c3ccccc32)o1.
What is the InChIKey of 5-[[3-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid?
The InChIKey is BVKUYWYYPFRLGG-NSKAYECMSA-N. The full InChI is InChI=1S/C22H15F3N4O5/c23-22(24,25)14-5-7-17(19(9-14)29(32)33)27-26-10-13-11-28(18-4-2-1-3-16(13)18)12-15-6-8-20(34-15)21(30)31/h1-11,27H,12H2,(H,30,31)/b26-10+.
What are the key properties of 5-[[3-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid?
5-[[3-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid has a molecular weight of 472.38 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 17311301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).