(E)-3-(2,4-dichlorophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one

C17H13Cl2NO — CID 2678425

IUPAC(E)-3-(2,4-dichlorophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)N1CCc2ccccc21
InChIInChI=1S/C17H13Cl2NO/c18-14-7-5-12(15(19)11-14)6-8-17(21)20-10-9-13-3-1-2-4-16(13)20/h1-8,11H,9-10H2/b8-6+
InChIKeyUXBPHWJNNYAQPS-SOFGYWHQSA-N
MW318.20 g/mol
LogP4.60
Rot. Bonds2

About (E)-3-(2,4-dichlorophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one

(E)-3-(2,4-dichlorophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one (PubChem CID 2678425) has the molecular formula C17H13Cl2NO and a molecular weight of 318.20 g/mol. Its IUPAC name is (E)-3-(2,4-dichlorophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,4-dichlorophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one
PubChem CID2678425
Molecular FormulaC17H13Cl2NO
Molecular Weight318.20 g/mol
Exact Mass317.04
IUPAC Name(E)-3-(2,4-dichlorophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)N1CCc2ccccc21
InChIInChI=1S/C17H13Cl2NO/c18-14-7-5-12(15(19)11-14)6-8-17(21)20-10-9-13-3-1-2-4-16(13)20/h1-8,11H,9-10H2/b8-6+
InChIKeyUXBPHWJNNYAQPS-SOFGYWHQSA-N
XLogP4.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 54.60
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dichlorophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,4-dichlorophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one (CID 2678425) is (E)-3-(2,4-dichlorophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,4-dichlorophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,4-dichlorophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one is O=C(/C=C/c1ccc(Cl)cc1Cl)N1CCc2ccccc21.
What is the InChIKey of (E)-3-(2,4-dichlorophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one?
The InChIKey is UXBPHWJNNYAQPS-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H13Cl2NO/c18-14-7-5-12(15(19)11-14)6-8-17(21)20-10-9-13-3-1-2-4-16(13)20/h1-8,11H,9-10H2/b8-6+.
What are the key properties of (E)-3-(2,4-dichlorophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one?
(E)-3-(2,4-dichlorophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one has a molecular weight of 318.20 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dichlorophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 2678425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).