1-(2-methylidene-1,3-dihydroindol-5-yl)-3-[[2-(trifluoromethyl)phenyl]diazenyl]pentane-2,4-dione

C21H18F3N3O2 — CID 162251699

IUPAC1-(2-methylidene-1,3-dihydroindol-5-yl)-3-[[2-(trifluoromethyl)phenyl]diazenyl]pentane-2,4-dione
SMILESC=C1Cc2cc(CC(=O)C(/N=N/c3ccccc3C(F)(F)F)C(C)=O)ccc2N1
InChIInChI=1S/C21H18F3N3O2/c1-12-9-15-10-14(7-8-17(15)25-12)11-19(29)20(13(2)28)27-26-18-6-4-3-5-16(18)21(22,23)24/h3-8,10,20,25H,1,9,11H2,2H3/b27-26+
InChIKeyVMFAOJAUMRGELA-CYYJNZCTSA-N
MW401.39 g/mol
LogP5.04
Rot. Bonds6

About 1-(2-methylidene-1,3-dihydroindol-5-yl)-3-[[2-(trifluoromethyl)phenyl]diazenyl]pentane-2,4-dione

1-(2-methylidene-1,3-dihydroindol-5-yl)-3-[[2-(trifluoromethyl)phenyl]diazenyl]pentane-2,4-dione (PubChem CID 162251699) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is 1-(2-methylidene-1,3-dihydroindol-5-yl)-3-[[2-(trifluoromethyl)phenyl]diazenyl]pentane-2,4-dione.

Molecular Properties

Compound Name1-(2-methylidene-1,3-dihydroindol-5-yl)-3-[[2-(trifluoromethyl)phenyl]diazenyl]pentane-2,4-dione
PubChem CID162251699
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name1-(2-methylidene-1,3-dihydroindol-5-yl)-3-[[2-(trifluoromethyl)phenyl]diazenyl]pentane-2,4-dione
SMILESC=C1Cc2cc(CC(=O)C(/N=N/c3ccccc3C(F)(F)F)C(C)=O)ccc2N1
InChIInChI=1S/C21H18F3N3O2/c1-12-9-15-10-14(7-8-17(15)25-12)11-19(29)20(13(2)28)27-26-18-6-4-3-5-16(18)21(22,23)24/h3-8,10,20,25H,1,9,11H2,2H3/b27-26+
InChIKeyVMFAOJAUMRGELA-CYYJNZCTSA-N
XLogP5.04
TPSA70.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.39
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylidene-1,3-dihydroindol-5-yl)-3-[[2-(trifluoromethyl)phenyl]diazenyl]pentane-2,4-dione?
The IUPAC name of 1-(2-methylidene-1,3-dihydroindol-5-yl)-3-[[2-(trifluoromethyl)phenyl]diazenyl]pentane-2,4-dione (CID 162251699) is 1-(2-methylidene-1,3-dihydroindol-5-yl)-3-[[2-(trifluoromethyl)phenyl]diazenyl]pentane-2,4-dione.
What is the SMILES notation for 1-(2-methylidene-1,3-dihydroindol-5-yl)-3-[[2-(trifluoromethyl)phenyl]diazenyl]pentane-2,4-dione?
The canonical SMILES for 1-(2-methylidene-1,3-dihydroindol-5-yl)-3-[[2-(trifluoromethyl)phenyl]diazenyl]pentane-2,4-dione is C=C1Cc2cc(CC(=O)C(/N=N/c3ccccc3C(F)(F)F)C(C)=O)ccc2N1.
What is the InChIKey of 1-(2-methylidene-1,3-dihydroindol-5-yl)-3-[[2-(trifluoromethyl)phenyl]diazenyl]pentane-2,4-dione?
The InChIKey is VMFAOJAUMRGELA-CYYJNZCTSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c1-12-9-15-10-14(7-8-17(15)25-12)11-19(29)20(13(2)28)27-26-18-6-4-3-5-16(18)21(22,23)24/h3-8,10,20,25H,1,9,11H2,2H3/b27-26+.
What are the key properties of 1-(2-methylidene-1,3-dihydroindol-5-yl)-3-[[2-(trifluoromethyl)phenyl]diazenyl]pentane-2,4-dione?
1-(2-methylidene-1,3-dihydroindol-5-yl)-3-[[2-(trifluoromethyl)phenyl]diazenyl]pentane-2,4-dione has a molecular weight of 401.39 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylidene-1,3-dihydroindol-5-yl)-3-[[2-(trifluoromethyl)phenyl]diazenyl]pentane-2,4-dione is sourced from PubChem (CID 162251699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).