(1-acetyl-5-fluoro-2,3-dihydroindol-2-yl)methyl acetate

C13H14FNO3 — CID 170335938

IUPAC(1-acetyl-5-fluoro-2,3-dihydroindol-2-yl)methyl acetate
SMILESCC(=O)OCC1Cc2cc(F)ccc2N1C(C)=O
InChIInChI=1S/C13H14FNO3/c1-8(16)15-12(7-18-9(2)17)6-10-5-11(14)3-4-13(10)15/h3-5,12H,6-7H2,1-2H3
InChIKeyLXLIALNMKAXYNA-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.67
Rot. Bonds2

About (1-acetyl-5-fluoro-2,3-dihydroindol-2-yl)methyl acetate

(1-acetyl-5-fluoro-2,3-dihydroindol-2-yl)methyl acetate (PubChem CID 170335938) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is (1-acetyl-5-fluoro-2,3-dihydroindol-2-yl)methyl acetate.

Molecular Properties

Compound Name(1-acetyl-5-fluoro-2,3-dihydroindol-2-yl)methyl acetate
PubChem CID170335938
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name(1-acetyl-5-fluoro-2,3-dihydroindol-2-yl)methyl acetate
SMILESCC(=O)OCC1Cc2cc(F)ccc2N1C(C)=O
InChIInChI=1S/C13H14FNO3/c1-8(16)15-12(7-18-9(2)17)6-10-5-11(14)3-4-13(10)15/h3-5,12H,6-7H2,1-2H3
InChIKeyLXLIALNMKAXYNA-UHFFFAOYSA-N
XLogP1.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-acetyl-5-fluoro-2,3-dihydroindol-2-yl)methyl acetate?
The IUPAC name of (1-acetyl-5-fluoro-2,3-dihydroindol-2-yl)methyl acetate (CID 170335938) is (1-acetyl-5-fluoro-2,3-dihydroindol-2-yl)methyl acetate.
What is the SMILES notation for (1-acetyl-5-fluoro-2,3-dihydroindol-2-yl)methyl acetate?
The canonical SMILES for (1-acetyl-5-fluoro-2,3-dihydroindol-2-yl)methyl acetate is CC(=O)OCC1Cc2cc(F)ccc2N1C(C)=O.
What is the InChIKey of (1-acetyl-5-fluoro-2,3-dihydroindol-2-yl)methyl acetate?
The InChIKey is LXLIALNMKAXYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-8(16)15-12(7-18-9(2)17)6-10-5-11(14)3-4-13(10)15/h3-5,12H,6-7H2,1-2H3.
What are the key properties of (1-acetyl-5-fluoro-2,3-dihydroindol-2-yl)methyl acetate?
(1-acetyl-5-fluoro-2,3-dihydroindol-2-yl)methyl acetate has a molecular weight of 251.26 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyl-5-fluoro-2,3-dihydroindol-2-yl)methyl acetate is sourced from PubChem (CID 170335938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).