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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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).