1-prop-2-ynyl-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one

C18H11F3N2O — CID 11544426

IUPAC1-prop-2-ynyl-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
SMILESC#CCN1C(=O)/C(=N\c2cccc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C18H11F3N2O/c1-2-10-23-15-9-4-3-8-14(15)16(17(23)24)22-13-7-5-6-12(11-13)18(19,20)21/h1,3-9,11H,10H2/b22-16-
InChIKeyJIPIJRSNXVVCLN-JWGURIENSA-N
MW328.29 g/mol
LogP3.81
Rot. Bonds2

About 1-prop-2-ynyl-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one

1-prop-2-ynyl-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one (PubChem CID 11544426) has the molecular formula C18H11F3N2O and a molecular weight of 328.29 g/mol. Its IUPAC name is 1-prop-2-ynyl-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one.

Molecular Properties

Compound Name1-prop-2-ynyl-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
PubChem CID11544426
Molecular FormulaC18H11F3N2O
Molecular Weight328.29 g/mol
Exact Mass328.08
IUPAC Name1-prop-2-ynyl-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
SMILESC#CCN1C(=O)/C(=N\c2cccc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C18H11F3N2O/c1-2-10-23-15-9-4-3-8-14(15)16(17(23)24)22-13-7-5-6-12(11-13)18(19,20)21/h1,3-9,11H,10H2/b22-16-
InChIKeyJIPIJRSNXVVCLN-JWGURIENSA-N
XLogP3.81
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-ynyl-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
The IUPAC name of 1-prop-2-ynyl-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one (CID 11544426) is 1-prop-2-ynyl-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one.
What is the SMILES notation for 1-prop-2-ynyl-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
The canonical SMILES for 1-prop-2-ynyl-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one is C#CCN1C(=O)/C(=N\c2cccc(C(F)(F)F)c2)c2ccccc21.
What is the InChIKey of 1-prop-2-ynyl-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
The InChIKey is JIPIJRSNXVVCLN-JWGURIENSA-N. The full InChI is InChI=1S/C18H11F3N2O/c1-2-10-23-15-9-4-3-8-14(15)16(17(23)24)22-13-7-5-6-12(11-13)18(19,20)21/h1,3-9,11H,10H2/b22-16-.
What are the key properties of 1-prop-2-ynyl-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
1-prop-2-ynyl-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one has a molecular weight of 328.29 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-ynyl-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one is sourced from PubChem (CID 11544426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).