(3E)-1-prop-2-enyl-3-[(E)-[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]indol-2-one

C19H14F3N3O — CID 6904542

IUPAC(3E)-1-prop-2-enyl-3-[(E)-[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]indol-2-one
SMILESC=CCN1C(=O)/C(=N/N=C/c2ccccc2C(F)(F)F)c2ccccc21
InChIInChI=1S/C19H14F3N3O/c1-2-11-25-16-10-6-4-8-14(16)17(18(25)26)24-23-12-13-7-3-5-9-15(13)19(20,21)22/h2-10,12H,1,11H2/b23-12+,24-17+
InChIKeyZWAHHJQJAQVRDK-NACSPRHISA-N
MW357.34 g/mol
LogP4.06
Rot. Bonds4

About (3E)-1-prop-2-enyl-3-[(E)-[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]indol-2-one

(3E)-1-prop-2-enyl-3-[(E)-[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]indol-2-one (PubChem CID 6904542) has the molecular formula C19H14F3N3O and a molecular weight of 357.34 g/mol. Its IUPAC name is (3E)-1-prop-2-enyl-3-[(E)-[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]indol-2-one.

Molecular Properties

Compound Name(3E)-1-prop-2-enyl-3-[(E)-[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]indol-2-one
PubChem CID6904542
Molecular FormulaC19H14F3N3O
Molecular Weight357.34 g/mol
Exact Mass357.11
IUPAC Name(3E)-1-prop-2-enyl-3-[(E)-[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]indol-2-one
SMILESC=CCN1C(=O)/C(=N/N=C/c2ccccc2C(F)(F)F)c2ccccc21
InChIInChI=1S/C19H14F3N3O/c1-2-11-25-16-10-6-4-8-14(16)17(18(25)26)24-23-12-13-7-3-5-9-15(13)19(20,21)22/h2-10,12H,1,11H2/b23-12+,24-17+
InChIKeyZWAHHJQJAQVRDK-NACSPRHISA-N
XLogP4.06
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3-[(E)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-1-prop-2-enylindol-2-one
CID 135702042
(3E)-1-prop-2-enyl-3-[(Z)-pyridin-2-ylmethylidenehydrazinylidene]indol-2-one
CID 9216037
(3Z)-3-[(Z)-[2-(difluoromethoxy)-3-ethoxyphenyl]methylidenehydrazinylidene]-1-prop-2-enylindol-2-one
CID 9216065
2-nitro-4-[(Z)-[(Z)-(2-oxo-1-prop-2-enylindol-3-ylidene)hydrazinylidene]methyl]phenolate
CID 9215978
methyl N-(2-oxo-1-prop-2-enylindol-3-ylidene)carbamate
CID 174077132
(3Z)-3-[(E)-(4-hydroxy-3-nitrophenyl)methylidenehydrazinylidene]-1-prop-2-enylindol-2-one
CID 135577356
(3E)-3-(2-oxo-1-prop-2-enylindol-3-ylidene)-1-prop-2-enylindol-2-one
CID 102050008
(3E)-3-(2-adamantylidenehydrazinylidene)-1-prop-2-enylindol-2-one
CID 9216091
(5Z)-3-prop-2-enyl-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 162537150
(5Z)-3-prop-2-enyl-2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 2293566
3-prop-2-enyl-2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 1325776
3-(1,1-dioxothiolan-3-yl)imino-1-prop-2-enylindol-2-one
CID 44614948

Frequently Asked Questions

What is the IUPAC name of (3E)-1-prop-2-enyl-3-[(E)-[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]indol-2-one?
The IUPAC name of (3E)-1-prop-2-enyl-3-[(E)-[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]indol-2-one (CID 6904542) is (3E)-1-prop-2-enyl-3-[(E)-[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]indol-2-one.
What is the SMILES notation for (3E)-1-prop-2-enyl-3-[(E)-[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]indol-2-one?
The canonical SMILES for (3E)-1-prop-2-enyl-3-[(E)-[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]indol-2-one is C=CCN1C(=O)/C(=N/N=C/c2ccccc2C(F)(F)F)c2ccccc21.
What is the InChIKey of (3E)-1-prop-2-enyl-3-[(E)-[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]indol-2-one?
The InChIKey is ZWAHHJQJAQVRDK-NACSPRHISA-N. The full InChI is InChI=1S/C19H14F3N3O/c1-2-11-25-16-10-6-4-8-14(16)17(18(25)26)24-23-12-13-7-3-5-9-15(13)19(20,21)22/h2-10,12H,1,11H2/b23-12+,24-17+.
What are the key properties of (3E)-1-prop-2-enyl-3-[(E)-[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]indol-2-one?
(3E)-1-prop-2-enyl-3-[(E)-[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]indol-2-one has a molecular weight of 357.34 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-prop-2-enyl-3-[(E)-[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]indol-2-one is sourced from PubChem (CID 6904542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).