(Z)-3-phenyl-4-[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]but-3-en-2-one

C19H16F3NO — CID 134192814

IUPAC(Z)-3-phenyl-4-[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]but-3-en-2-one
SMILESCC(=O)/C(=C\N1CCc2cc(C(F)(F)F)ccc21)c1ccccc1
InChIInChI=1S/C19H16F3NO/c1-13(24)17(14-5-3-2-4-6-14)12-23-10-9-15-11-16(19(20,21)22)7-8-18(15)23/h2-8,11-12H,9-10H2,1H3/b17-12+
InChIKeyLKABGUMKXGXBHU-SFQUDFHCSA-N
MW331.34 g/mol
LogP4.70
Rot. Bonds3

About (Z)-3-phenyl-4-[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]but-3-en-2-one

(Z)-3-phenyl-4-[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]but-3-en-2-one (PubChem CID 134192814) has the molecular formula C19H16F3NO and a molecular weight of 331.34 g/mol. Its IUPAC name is (Z)-3-phenyl-4-[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]but-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-phenyl-4-[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]but-3-en-2-one
PubChem CID134192814
Molecular FormulaC19H16F3NO
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Name(Z)-3-phenyl-4-[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]but-3-en-2-one
SMILESCC(=O)/C(=C\N1CCc2cc(C(F)(F)F)ccc21)c1ccccc1
InChIInChI=1S/C19H16F3NO/c1-13(24)17(14-5-3-2-4-6-14)12-23-10-9-15-11-16(19(20,21)22)7-8-18(15)23/h2-8,11-12H,9-10H2,1H3/b17-12+
InChIKeyLKABGUMKXGXBHU-SFQUDFHCSA-N
XLogP4.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-phenyl-4-[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]but-3-en-2-one?
The IUPAC name of (Z)-3-phenyl-4-[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]but-3-en-2-one (CID 134192814) is (Z)-3-phenyl-4-[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]but-3-en-2-one.
What is the SMILES notation for (Z)-3-phenyl-4-[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]but-3-en-2-one?
The canonical SMILES for (Z)-3-phenyl-4-[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]but-3-en-2-one is CC(=O)/C(=C\N1CCc2cc(C(F)(F)F)ccc21)c1ccccc1.
What is the InChIKey of (Z)-3-phenyl-4-[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]but-3-en-2-one?
The InChIKey is LKABGUMKXGXBHU-SFQUDFHCSA-N. The full InChI is InChI=1S/C19H16F3NO/c1-13(24)17(14-5-3-2-4-6-14)12-23-10-9-15-11-16(19(20,21)22)7-8-18(15)23/h2-8,11-12H,9-10H2,1H3/b17-12+.
What are the key properties of (Z)-3-phenyl-4-[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]but-3-en-2-one?
(Z)-3-phenyl-4-[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]but-3-en-2-one has a molecular weight of 331.34 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-phenyl-4-[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]but-3-en-2-one is sourced from PubChem (CID 134192814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).