(E)-1-(2,3-dihydroindol-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one

C17H14FNO — CID 713703

IUPAC(E)-1-(2,3-dihydroindol-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(F)c1)N1CCc2ccccc21
InChIInChI=1S/C17H14FNO/c18-15-6-3-4-13(12-15)8-9-17(20)19-11-10-14-5-1-2-7-16(14)19/h1-9,12H,10-11H2/b9-8+
InChIKeyJPEUGQIVTFFHNF-CMDGGOBGSA-N
MW267.30 g/mol
LogP3.43
Rot. Bonds2

About (E)-1-(2,3-dihydroindol-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one

(E)-1-(2,3-dihydroindol-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one (PubChem CID 713703) has the molecular formula C17H14FNO and a molecular weight of 267.30 g/mol. Its IUPAC name is (E)-1-(2,3-dihydroindol-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,3-dihydroindol-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one
PubChem CID713703
Molecular FormulaC17H14FNO
Molecular Weight267.30 g/mol
Exact Mass267.11
IUPAC Name(E)-1-(2,3-dihydroindol-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(F)c1)N1CCc2ccccc21
InChIInChI=1S/C17H14FNO/c18-15-6-3-4-13(12-15)8-9-17(20)19-11-10-14-5-1-2-7-16(14)19/h1-9,12H,10-11H2/b9-8+
InChIKeyJPEUGQIVTFFHNF-CMDGGOBGSA-N
XLogP3.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 7678107
2-[4-(dimethylamino)phenyl]-5-fluoro-3H-isoindol-1-one
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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,3-dihydroindol-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,3-dihydroindol-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one (CID 713703) is (E)-1-(2,3-dihydroindol-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,3-dihydroindol-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,3-dihydroindol-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one is O=C(/C=C/c1cccc(F)c1)N1CCc2ccccc21.
What is the InChIKey of (E)-1-(2,3-dihydroindol-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one?
The InChIKey is JPEUGQIVTFFHNF-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H14FNO/c18-15-6-3-4-13(12-15)8-9-17(20)19-11-10-14-5-1-2-7-16(14)19/h1-9,12H,10-11H2/b9-8+.
What are the key properties of (E)-1-(2,3-dihydroindol-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one?
(E)-1-(2,3-dihydroindol-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one has a molecular weight of 267.30 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,3-dihydroindol-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 713703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).