(E)-3-(2-fluorophenyl)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one

C22H23FN2O3S — CID 18206902

IUPAC(E)-3-(2-fluorophenyl)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1F)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C22H23FN2O3S/c23-20-7-3-2-6-17(20)8-11-22(26)25-15-12-18-16-19(9-10-21(18)25)29(27,28)24-13-4-1-5-14-24/h2-3,6-11,16H,1,4-5,12-15H2/b11-8+
InChIKeyYSHXYVPQDLUDFN-DHZHZOJOSA-N
MW414.50 g/mol
LogP3.60
Rot. Bonds4

About (E)-3-(2-fluorophenyl)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one

(E)-3-(2-fluorophenyl)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one (PubChem CID 18206902) has the molecular formula C22H23FN2O3S and a molecular weight of 414.50 g/mol. Its IUPAC name is (E)-3-(2-fluorophenyl)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-fluorophenyl)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one
PubChem CID18206902
Molecular FormulaC22H23FN2O3S
Molecular Weight414.50 g/mol
Exact Mass414.14
IUPAC Name(E)-3-(2-fluorophenyl)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1F)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C22H23FN2O3S/c23-20-7-3-2-6-17(20)8-11-22(26)25-15-12-18-16-19(9-10-21(18)25)29(27,28)24-13-4-1-5-14-24/h2-3,6-11,16H,1,4-5,12-15H2/b11-8+
InChIKeyYSHXYVPQDLUDFN-DHZHZOJOSA-N
XLogP3.60
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-phenyl-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 55438489
(2-fluorophenyl)-(5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methanone
CID 17421426
1-[4-[(E)-3-oxo-3-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-1-enyl]phenyl]pyrrolidin-2-one
CID 55491590
2-fluoro-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 167990347
N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-3-(2-fluorophenyl)prop-2-enamide
CID 55344900
(E)-3-(3-methoxyphenyl)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
CID 26466074
(E)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-3-naphthalen-1-ylprop-2-en-1-one
CID 55661641
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 4503223
1-bicyclo[1.1.0]butanyl-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methanone
CID 167965906
furan-2-yl-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methanone
CID 17416161
2-(4-fluorophenyl)sulfanyl-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
CID 18097857
4-(5-piperidin-1-ylsulfonyl-2,3-dihydroindole-1-carbonyl)benzamide
CID 55438572

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-fluorophenyl)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-fluorophenyl)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one (CID 18206902) is (E)-3-(2-fluorophenyl)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-fluorophenyl)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-fluorophenyl)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one is O=C(/C=C/c1ccccc1F)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21.
What is the InChIKey of (E)-3-(2-fluorophenyl)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one?
The InChIKey is YSHXYVPQDLUDFN-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H23FN2O3S/c23-20-7-3-2-6-17(20)8-11-22(26)25-15-12-18-16-19(9-10-21(18)25)29(27,28)24-13-4-1-5-14-24/h2-3,6-11,16H,1,4-5,12-15H2/b11-8+.
What are the key properties of (E)-3-(2-fluorophenyl)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one?
(E)-3-(2-fluorophenyl)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one has a molecular weight of 414.50 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluorophenyl)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 18206902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).