5-tert-butyl-4-fluoro-1-methyl-3H-indol-2-one

C13H16FNO — CID 170677197

IUPAC5-tert-butyl-4-fluoro-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2c1ccc(C(C)(C)C)c2F
InChIInChI=1S/C13H16FNO/c1-13(2,3)9-5-6-10-8(12(9)14)7-11(16)15(10)4/h5-6H,7H2,1-4H3
InChIKeyWIXANNOTJOZGDR-UHFFFAOYSA-N
MW221.27 g/mol
LogP2.64
Rot. Bonds

About 5-tert-butyl-4-fluoro-1-methyl-3H-indol-2-one

5-tert-butyl-4-fluoro-1-methyl-3H-indol-2-one (PubChem CID 170677197) has the molecular formula C13H16FNO and a molecular weight of 221.27 g/mol. Its IUPAC name is 5-tert-butyl-4-fluoro-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name5-tert-butyl-4-fluoro-1-methyl-3H-indol-2-one
PubChem CID170677197
Molecular FormulaC13H16FNO
Molecular Weight221.27 g/mol
Exact Mass221.12
IUPAC Name5-tert-butyl-4-fluoro-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2c1ccc(C(C)(C)C)c2F
InChIInChI=1S/C13H16FNO/c1-13(2,3)9-5-6-10-8(12(9)14)7-11(16)15(10)4/h5-6H,7H2,1-4H3
InChIKeyWIXANNOTJOZGDR-UHFFFAOYSA-N
XLogP2.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.27
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-fluoro-1-methyl-3H-indol-2-one?
The IUPAC name of 5-tert-butyl-4-fluoro-1-methyl-3H-indol-2-one (CID 170677197) is 5-tert-butyl-4-fluoro-1-methyl-3H-indol-2-one.
What is the SMILES notation for 5-tert-butyl-4-fluoro-1-methyl-3H-indol-2-one?
The canonical SMILES for 5-tert-butyl-4-fluoro-1-methyl-3H-indol-2-one is CN1C(=O)Cc2c1ccc(C(C)(C)C)c2F.
What is the InChIKey of 5-tert-butyl-4-fluoro-1-methyl-3H-indol-2-one?
The InChIKey is WIXANNOTJOZGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO/c1-13(2,3)9-5-6-10-8(12(9)14)7-11(16)15(10)4/h5-6H,7H2,1-4H3.
What are the key properties of 5-tert-butyl-4-fluoro-1-methyl-3H-indol-2-one?
5-tert-butyl-4-fluoro-1-methyl-3H-indol-2-one has a molecular weight of 221.27 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-fluoro-1-methyl-3H-indol-2-one is sourced from PubChem (CID 170677197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).