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

C17H13Cl2NO — CID 898129

IUPAC(E)-3-(3,4-dichlorophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCc2ccccc21
InChIInChI=1S/C17H13Cl2NO/c18-14-7-5-12(11-15(14)19)6-8-17(21)20-10-9-13-3-1-2-4-16(13)20/h1-8,11H,9-10H2/b8-6+
InChIKeyXERVQFCOUVJNKK-SOFGYWHQSA-N
MW318.20 g/mol
LogP4.60
Rot. Bonds2

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

(E)-3-(3,4-dichlorophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one (PubChem CID 898129) has the molecular formula C17H13Cl2NO and a molecular weight of 318.20 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one
PubChem CID898129
Molecular FormulaC17H13Cl2NO
Molecular Weight318.20 g/mol
Exact Mass317.04
IUPAC Name(E)-3-(3,4-dichlorophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCc2ccccc21
InChIInChI=1S/C17H13Cl2NO/c18-14-7-5-12(11-15(14)19)6-8-17(21)20-10-9-13-3-1-2-4-16(13)20/h1-8,11H,9-10H2/b8-6+
InChIKeyXERVQFCOUVJNKK-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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Related Compounds

1-(3,4-dichlorobenzyl)-1H-indole-2,3-dione
CID 1901244
(2,5-Dichlorophenyl)-(2,3-dihydroindol-1-yl)methanone
CID 783595
(2,4-Dichloro-phenyl)-(2,3-dihydro-indol-1-yl)-methanone
CID 819675
2-[4-[(4-Chlorophenyl)methyl]piperazin-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 9104271
2-[4-(4-Chloro-benzyl)-piperazin-1-yl]-1-((S)-2-vinyl-2,3-dihydro-indol-1-yl)-ethanone
CID 9865490
2-[4-(4-Chloro-benzyl)-piperazin-1-yl]-1-(6-chloro-2,3-dihydro-indol-1-yl)-ethanone
CID 9865920
(4-Chlorophenyl)(indolin-1-yl)methanone
CID 792965
1-Cinnamoylindoline
CID 708145
(E)-3-(2,4-dichlorophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 2678425
3-[4-(4-Chloro-benzyl)-piperazin-1-yl]-1-(2,3-dihydro-indol-1-yl)-propan-1-one
CID 30743524
2-[4-(3,4-Dichloro-benzyl)-piperazin-1-yl]-1-((R)-2-methyl-2,3-dihydro-indol-1-yl)-ethanone
CID 44335996
1-[4-(4-Chloro-benzyl)-piperazin-1-yl]-2-(2,3-dihydro-indol-1-yl)-ethanone
CID 9907381

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one (CID 898129) is (E)-3-(3,4-dichlorophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one is O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCc2ccccc21.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one?
The InChIKey is XERVQFCOUVJNKK-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H13Cl2NO/c18-14-7-5-12(11-15(14)19)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-(3,4-dichlorophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one?
(E)-3-(3,4-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-(3,4-dichlorophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 898129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).