5,7-difluoro-3-pent-3-ynyl-1,3-dihydroindol-2-one

C13H11F2NO — CID 106987276

IUPAC5,7-difluoro-3-pent-3-ynyl-1,3-dihydroindol-2-one
SMILESCC#CCCC1C(=O)Nc2c(F)cc(F)cc21
InChIInChI=1S/C13H11F2NO/c1-2-3-4-5-9-10-6-8(14)7-11(15)12(10)16-13(9)17/h6-7,9H,4-5H2,1H3,(H,16,17)
InChIKeyBANQDVUMCUURDK-UHFFFAOYSA-N
MW235.23 g/mol
LogP2.80
Rot. Bonds2

About 5,7-difluoro-3-pent-3-ynyl-1,3-dihydroindol-2-one

5,7-difluoro-3-pent-3-ynyl-1,3-dihydroindol-2-one (PubChem CID 106987276) has the molecular formula C13H11F2NO and a molecular weight of 235.23 g/mol. Its IUPAC name is 5,7-difluoro-3-pent-3-ynyl-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5,7-difluoro-3-pent-3-ynyl-1,3-dihydroindol-2-one
PubChem CID106987276
Molecular FormulaC13H11F2NO
Molecular Weight235.23 g/mol
Exact Mass235.08
IUPAC Name5,7-difluoro-3-pent-3-ynyl-1,3-dihydroindol-2-one
SMILESCC#CCCC1C(=O)Nc2c(F)cc(F)cc21
InChIInChI=1S/C13H11F2NO/c1-2-3-4-5-9-10-6-8(14)7-11(15)12(10)16-13(9)17/h6-7,9H,4-5H2,1H3,(H,16,17)
InChIKeyBANQDVUMCUURDK-UHFFFAOYSA-N
XLogP2.80
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopropyl-5,7-difluoro-1,3-dihydroindol-2-one
CID 106986568
3-[(5,7-difluoro-2-oxo-1,3-dihydroindol-3-yl)amino]propanenitrile
CID 114990300
3-(4,4-dimethylcyclohexyl)-5,7-difluoro-1,3-dihydroindol-2-one
CID 106986942
3-pent-3-ynyl-5-(trifluoromethoxy)-1,3-dihydroindol-2-one
CID 106987272
3-(butylamino)-5,7-difluoro-1,3-dihydroindol-2-one
CID 114994766
(3S,5S)-3-amino-7,9-difluoro-5-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 130317511
7-(1-amino-2-methylpropyl)-3-ethyl-5-fluoro-1,3-dihydroindol-2-one
CID 82173275
(5S)-7,9-difluoro-5-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 130317442
2-ethyl-5,7-difluoro-4H-1,4-benzothiazin-3-one
CID 105356058
2-amino-5,7-difluoro-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-3-one
CID 130317310
(5R)-7,9-difluoro-5-prop-2-ynyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 130317445
7-[amino(phenyl)methyl]-3-ethyl-5-fluoro-1,3-dihydroindol-2-one
CID 82173281

Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-3-pent-3-ynyl-1,3-dihydroindol-2-one?
The IUPAC name of 5,7-difluoro-3-pent-3-ynyl-1,3-dihydroindol-2-one (CID 106987276) is 5,7-difluoro-3-pent-3-ynyl-1,3-dihydroindol-2-one.
What is the SMILES notation for 5,7-difluoro-3-pent-3-ynyl-1,3-dihydroindol-2-one?
The canonical SMILES for 5,7-difluoro-3-pent-3-ynyl-1,3-dihydroindol-2-one is CC#CCCC1C(=O)Nc2c(F)cc(F)cc21.
What is the InChIKey of 5,7-difluoro-3-pent-3-ynyl-1,3-dihydroindol-2-one?
The InChIKey is BANQDVUMCUURDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO/c1-2-3-4-5-9-10-6-8(14)7-11(15)12(10)16-13(9)17/h6-7,9H,4-5H2,1H3,(H,16,17).
What are the key properties of 5,7-difluoro-3-pent-3-ynyl-1,3-dihydroindol-2-one?
5,7-difluoro-3-pent-3-ynyl-1,3-dihydroindol-2-one has a molecular weight of 235.23 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-3-pent-3-ynyl-1,3-dihydroindol-2-one is sourced from PubChem (CID 106987276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).