3-pent-3-ynyl-5-(trifluoromethoxy)-1,3-dihydroindol-2-one

C14H12F3NO2 — CID 106987272

IUPAC3-pent-3-ynyl-5-(trifluoromethoxy)-1,3-dihydroindol-2-one
SMILESCC#CCCC1C(=O)Nc2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C14H12F3NO2/c1-2-3-4-5-10-11-8-9(20-14(15,16)17)6-7-12(11)18-13(10)19/h6-8,10H,4-5H2,1H3,(H,18,19)
InChIKeyJTLAKDCHLLWFDG-UHFFFAOYSA-N
MW283.25 g/mol
LogP3.42
Rot. Bonds3

About 3-pent-3-ynyl-5-(trifluoromethoxy)-1,3-dihydroindol-2-one

3-pent-3-ynyl-5-(trifluoromethoxy)-1,3-dihydroindol-2-one (PubChem CID 106987272) has the molecular formula C14H12F3NO2 and a molecular weight of 283.25 g/mol. Its IUPAC name is 3-pent-3-ynyl-5-(trifluoromethoxy)-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-pent-3-ynyl-5-(trifluoromethoxy)-1,3-dihydroindol-2-one
PubChem CID106987272
Molecular FormulaC14H12F3NO2
Molecular Weight283.25 g/mol
Exact Mass283.08
IUPAC Name3-pent-3-ynyl-5-(trifluoromethoxy)-1,3-dihydroindol-2-one
SMILESCC#CCCC1C(=O)Nc2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C14H12F3NO2/c1-2-3-4-5-10-11-8-9(20-14(15,16)17)6-7-12(11)18-13(10)19/h6-8,10H,4-5H2,1H3,(H,18,19)
InChIKeyJTLAKDCHLLWFDG-UHFFFAOYSA-N
XLogP3.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3,3-dimethylbutan-2-yl)-5-(trifluoromethoxy)-1,3-dihydroindol-2-one
CID 106987291
3-butyl-5-methoxy-1,3-dihydroindol-2-one
CID 103846259
5-(difluoromethoxy)-3-heptyl-1,3-dihydroindol-2-one
CID 106987093
5,7-difluoro-3-pent-3-ynyl-1,3-dihydroindol-2-one
CID 106987276
5-tert-butyl-3-propyl-1,3-dihydroindol-2-one
CID 106986527
2'-methyl-5-(trifluoromethoxy)spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 106702102
(3R)-3-[(4-ethoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one
CID 51539527
5-fluoro-3-nonyl-1,3-dihydroindol-2-one
CID 106987039
(6aS)-2-(trifluoromethoxy)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 122561800
2-[2-amino-5-(trifluoromethoxy)phenyl]hept-5-ynoic acid
CID 106988154
3-cyclobutyl-5-(difluoromethoxy)-1,3-dihydroindol-2-one
CID 106987125
5-tert-butyl-3-ethyl-1,3-dihydroindol-2-one
CID 106987056

Frequently Asked Questions

What is the IUPAC name of 3-pent-3-ynyl-5-(trifluoromethoxy)-1,3-dihydroindol-2-one?
The IUPAC name of 3-pent-3-ynyl-5-(trifluoromethoxy)-1,3-dihydroindol-2-one (CID 106987272) is 3-pent-3-ynyl-5-(trifluoromethoxy)-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-pent-3-ynyl-5-(trifluoromethoxy)-1,3-dihydroindol-2-one?
The canonical SMILES for 3-pent-3-ynyl-5-(trifluoromethoxy)-1,3-dihydroindol-2-one is CC#CCCC1C(=O)Nc2ccc(OC(F)(F)F)cc21.
What is the InChIKey of 3-pent-3-ynyl-5-(trifluoromethoxy)-1,3-dihydroindol-2-one?
The InChIKey is JTLAKDCHLLWFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2/c1-2-3-4-5-10-11-8-9(20-14(15,16)17)6-7-12(11)18-13(10)19/h6-8,10H,4-5H2,1H3,(H,18,19).
What are the key properties of 3-pent-3-ynyl-5-(trifluoromethoxy)-1,3-dihydroindol-2-one?
3-pent-3-ynyl-5-(trifluoromethoxy)-1,3-dihydroindol-2-one has a molecular weight of 283.25 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pent-3-ynyl-5-(trifluoromethoxy)-1,3-dihydroindol-2-one is sourced from PubChem (CID 106987272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).