(3E)-1-acetyl-3-[[3-(trifluoromethyl)phenyl]methylidene]indol-2-one

C18H12F3NO2 — CID 163207071

IUPAC(3E)-1-acetyl-3-[[3-(trifluoromethyl)phenyl]methylidene]indol-2-one
SMILESCC(=O)N1C(=O)/C(=C/c2cccc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C18H12F3NO2/c1-11(23)22-16-8-3-2-7-14(16)15(17(22)24)10-12-5-4-6-13(9-12)18(19,20)21/h2-10H,1H3/b15-10+
InChIKeyOLBYNPDNGMIICO-XNTDXEJSSA-N
MW331.29 g/mol
LogP4.14
Rot. Bonds1

About (3E)-1-acetyl-3-[[3-(trifluoromethyl)phenyl]methylidene]indol-2-one

(3E)-1-acetyl-3-[[3-(trifluoromethyl)phenyl]methylidene]indol-2-one (PubChem CID 163207071) has the molecular formula C18H12F3NO2 and a molecular weight of 331.29 g/mol. Its IUPAC name is (3E)-1-acetyl-3-[[3-(trifluoromethyl)phenyl]methylidene]indol-2-one.

Molecular Properties

Compound Name(3E)-1-acetyl-3-[[3-(trifluoromethyl)phenyl]methylidene]indol-2-one
PubChem CID163207071
Molecular FormulaC18H12F3NO2
Molecular Weight331.29 g/mol
Exact Mass331.08
IUPAC Name(3E)-1-acetyl-3-[[3-(trifluoromethyl)phenyl]methylidene]indol-2-one
SMILESCC(=O)N1C(=O)/C(=C/c2cccc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C18H12F3NO2/c1-11(23)22-16-8-3-2-7-14(16)15(17(22)24)10-12-5-4-6-13(9-12)18(19,20)21/h2-10H,1H3/b15-10+
InChIKeyOLBYNPDNGMIICO-XNTDXEJSSA-N
XLogP4.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-acetyl-3-[[3-(trifluoromethyl)phenyl]methylidene]indol-2-one?
The IUPAC name of (3E)-1-acetyl-3-[[3-(trifluoromethyl)phenyl]methylidene]indol-2-one (CID 163207071) is (3E)-1-acetyl-3-[[3-(trifluoromethyl)phenyl]methylidene]indol-2-one.
What is the SMILES notation for (3E)-1-acetyl-3-[[3-(trifluoromethyl)phenyl]methylidene]indol-2-one?
The canonical SMILES for (3E)-1-acetyl-3-[[3-(trifluoromethyl)phenyl]methylidene]indol-2-one is CC(=O)N1C(=O)/C(=C/c2cccc(C(F)(F)F)c2)c2ccccc21.
What is the InChIKey of (3E)-1-acetyl-3-[[3-(trifluoromethyl)phenyl]methylidene]indol-2-one?
The InChIKey is OLBYNPDNGMIICO-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H12F3NO2/c1-11(23)22-16-8-3-2-7-14(16)15(17(22)24)10-12-5-4-6-13(9-12)18(19,20)21/h2-10H,1H3/b15-10+.
What are the key properties of (3E)-1-acetyl-3-[[3-(trifluoromethyl)phenyl]methylidene]indol-2-one?
(3E)-1-acetyl-3-[[3-(trifluoromethyl)phenyl]methylidene]indol-2-one has a molecular weight of 331.29 g/mol, XLogP of 4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-acetyl-3-[[3-(trifluoromethyl)phenyl]methylidene]indol-2-one is sourced from PubChem (CID 163207071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).