(3E)-3-[(3-hydrazinyl-4-methylphenyl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one

C17H14F3N3O2 — CID 143823052

IUPAC(3E)-3-[(3-hydrazinyl-4-methylphenyl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one
SMILESCc1ccc(/C=C2/C(=O)Nc3ccc(OC(F)(F)F)cc32)cc1NN
InChIInChI=1S/C17H14F3N3O2/c1-9-2-3-10(7-15(9)23-21)6-13-12-8-11(25-17(18,19)20)4-5-14(12)22-16(13)24/h2-8,23H,21H2,1H3,(H,22,24)/b13-6+
InChIKeyVSBXYLKRYHDIAF-AWNIVKPZSA-N
MW349.31 g/mol
LogP3.67
Rot. Bonds3

About (3E)-3-[(3-hydrazinyl-4-methylphenyl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one

(3E)-3-[(3-hydrazinyl-4-methylphenyl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one (PubChem CID 143823052) has the molecular formula C17H14F3N3O2 and a molecular weight of 349.31 g/mol. Its IUPAC name is (3E)-3-[(3-hydrazinyl-4-methylphenyl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(3-hydrazinyl-4-methylphenyl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one
PubChem CID143823052
Molecular FormulaC17H14F3N3O2
Molecular Weight349.31 g/mol
Exact Mass349.10
IUPAC Name(3E)-3-[(3-hydrazinyl-4-methylphenyl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one
SMILESCc1ccc(/C=C2/C(=O)Nc3ccc(OC(F)(F)F)cc32)cc1NN
InChIInChI=1S/C17H14F3N3O2/c1-9-2-3-10(7-15(9)23-21)6-13-12-8-11(25-17(18,19)20)4-5-14(12)22-16(13)24/h2-8,23H,21H2,1H3,(H,22,24)/b13-6+
InChIKeyVSBXYLKRYHDIAF-AWNIVKPZSA-N
XLogP3.67
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3-hydrazinyl-4-methylphenyl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one?
The IUPAC name of (3E)-3-[(3-hydrazinyl-4-methylphenyl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one (CID 143823052) is (3E)-3-[(3-hydrazinyl-4-methylphenyl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(3-hydrazinyl-4-methylphenyl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(3-hydrazinyl-4-methylphenyl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one is Cc1ccc(/C=C2/C(=O)Nc3ccc(OC(F)(F)F)cc32)cc1NN.
What is the InChIKey of (3E)-3-[(3-hydrazinyl-4-methylphenyl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one?
The InChIKey is VSBXYLKRYHDIAF-AWNIVKPZSA-N. The full InChI is InChI=1S/C17H14F3N3O2/c1-9-2-3-10(7-15(9)23-21)6-13-12-8-11(25-17(18,19)20)4-5-14(12)22-16(13)24/h2-8,23H,21H2,1H3,(H,22,24)/b13-6+.
What are the key properties of (3E)-3-[(3-hydrazinyl-4-methylphenyl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one?
(3E)-3-[(3-hydrazinyl-4-methylphenyl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one has a molecular weight of 349.31 g/mol, XLogP of 3.67, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3-hydrazinyl-4-methylphenyl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one is sourced from PubChem (CID 143823052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).