3-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-5-fluorobenzonitrile

C17H13FN2O — CID 22019347

IUPAC3-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-5-fluorobenzonitrile
SMILESCC1(C)C(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIInChI=1S/C17H13FN2O/c1-17(2)14-8-11(3-4-15(14)20-16(17)21)12-5-10(9-19)6-13(18)7-12/h3-8H,1-2H3,(H,20,21)
InChIKeyRBIRLVPGGHVQME-UHFFFAOYSA-N
MW280.30 g/mol
LogP3.59
Rot. Bonds1

About 3-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-5-fluorobenzonitrile

3-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-5-fluorobenzonitrile (PubChem CID 22019347) has the molecular formula C17H13FN2O and a molecular weight of 280.30 g/mol. Its IUPAC name is 3-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-5-fluorobenzonitrile
PubChem CID22019347
Molecular FormulaC17H13FN2O
Molecular Weight280.30 g/mol
Exact Mass280.10
IUPAC Name3-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-5-fluorobenzonitrile
SMILESCC1(C)C(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIInChI=1S/C17H13FN2O/c1-17(2)14-8-11(3-4-15(14)20-16(17)21)12-5-10(9-19)6-13(18)7-12/h3-8H,1-2H3,(H,20,21)
InChIKeyRBIRLVPGGHVQME-UHFFFAOYSA-N
XLogP3.59
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-5-fluorobenzonitrile?
The IUPAC name of 3-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-5-fluorobenzonitrile (CID 22019347) is 3-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-5-fluorobenzonitrile.
What is the SMILES notation for 3-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-5-fluorobenzonitrile?
The canonical SMILES for 3-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-5-fluorobenzonitrile is CC1(C)C(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21.
What is the InChIKey of 3-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-5-fluorobenzonitrile?
The InChIKey is RBIRLVPGGHVQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O/c1-17(2)14-8-11(3-4-15(14)20-16(17)21)12-5-10(9-19)6-13(18)7-12/h3-8H,1-2H3,(H,20,21).
What are the key properties of 3-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-5-fluorobenzonitrile?
3-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-5-fluorobenzonitrile has a molecular weight of 280.30 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-5-fluorobenzonitrile is sourced from PubChem (CID 22019347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).