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

C16H19FN2O3S — CID 167990347

IUPAC2-fluoro-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C16H19FN2O3S/c1-12(17)16(20)19-10-7-13-11-14(5-6-15(13)19)23(21,22)18-8-3-2-4-9-18/h5-6,11H,1-4,7-10H2
InChIKeyIPFALRXWIVMVLB-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.23
Rot. Bonds3

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

2-fluoro-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one (PubChem CID 167990347) has the molecular formula C16H19FN2O3S and a molecular weight of 338.40 g/mol. Its IUPAC name is 2-fluoro-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one
PubChem CID167990347
Molecular FormulaC16H19FN2O3S
Molecular Weight338.40 g/mol
Exact Mass338.11
IUPAC Name2-fluoro-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C16H19FN2O3S/c1-12(17)16(20)19-10-7-13-11-14(5-6-15(13)19)23(21,22)18-8-3-2-4-9-18/h5-6,11H,1-4,7-10H2
InChIKeyIPFALRXWIVMVLB-UHFFFAOYSA-N
XLogP2.23
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.23
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

1-bicyclo[1.1.0]butanyl-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methanone
CID 167965906
4-(5-piperidin-1-ylsulfonyl-2,3-dihydroindole-1-carbonyl)benzamide
CID 55438572
(2-fluorophenyl)-(5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methanone
CID 17421426
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
2-[ethyl(2-methylprop-2-enyl)amino]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
CID 78829310
(E)-3-phenyl-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 55438489
(E)-3-(2-fluorophenyl)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 18206902
3-cyclopentylsulfonyl-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)propan-1-one
CID 55759883
methyl 2-[2-oxo-2-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethyl]sulfanylacetate
CID 24527163
(2-piperidin-1-yl-3-pyridinyl)-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methanone
CID 55759909
2-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)acetamide
CID 31873783

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one?
The IUPAC name of 2-fluoro-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one (CID 167990347) is 2-fluoro-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one.
What is the SMILES notation for 2-fluoro-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one?
The canonical SMILES for 2-fluoro-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one is C=C(F)C(=O)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21.
What is the InChIKey of 2-fluoro-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one?
The InChIKey is IPFALRXWIVMVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O3S/c1-12(17)16(20)19-10-7-13-11-14(5-6-15(13)19)23(21,22)18-8-3-2-4-9-18/h5-6,11H,1-4,7-10H2.
What are the key properties of 2-fluoro-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one?
2-fluoro-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one has a molecular weight of 338.40 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 167990347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).