2-[2-[2-[(3S)-5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl]acetyl]phenoxy]acetonitrile

C18H13FN2O4 — CID 7693799

IUPAC2-[2-[2-[(3S)-5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl]acetyl]phenoxy]acetonitrile
SMILESN#CCOc1ccccc1C(=O)C[C@@]1(O)C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C18H13FN2O4/c19-11-5-6-14-13(9-11)18(24,17(23)21-14)10-15(22)12-3-1-2-4-16(12)25-8-7-20/h1-6,9,24H,8,10H2,(H,21,23)/t18-/m0/s1
InChIKeyBWJNSTKRHZTBEY-SFHVURJKSA-N
MW340.31 g/mol
LogP2.14
Rot. Bonds5

About 2-[2-[2-[(3S)-5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl]acetyl]phenoxy]acetonitrile

2-[2-[2-[(3S)-5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl]acetyl]phenoxy]acetonitrile (PubChem CID 7693799) has the molecular formula C18H13FN2O4 and a molecular weight of 340.31 g/mol. Its IUPAC name is 2-[2-[2-[(3S)-5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl]acetyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[2-[(3S)-5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl]acetyl]phenoxy]acetonitrile
PubChem CID7693799
Molecular FormulaC18H13FN2O4
Molecular Weight340.31 g/mol
Exact Mass340.09
IUPAC Name2-[2-[2-[(3S)-5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl]acetyl]phenoxy]acetonitrile
SMILESN#CCOc1ccccc1C(=O)C[C@@]1(O)C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C18H13FN2O4/c19-11-5-6-14-13(9-11)18(24,17(23)21-14)10-15(22)12-3-1-2-4-16(12)25-8-7-20/h1-6,9,24H,8,10H2,(H,21,23)/t18-/m0/s1
InChIKeyBWJNSTKRHZTBEY-SFHVURJKSA-N
XLogP2.14
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(3S)-5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl]acetyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[2-[(3S)-5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl]acetyl]phenoxy]acetonitrile (CID 7693799) is 2-[2-[2-[(3S)-5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl]acetyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[2-[(3S)-5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl]acetyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[2-[(3S)-5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl]acetyl]phenoxy]acetonitrile is N#CCOc1ccccc1C(=O)C[C@@]1(O)C(=O)Nc2ccc(F)cc21.
What is the InChIKey of 2-[2-[2-[(3S)-5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl]acetyl]phenoxy]acetonitrile?
The InChIKey is BWJNSTKRHZTBEY-SFHVURJKSA-N. The full InChI is InChI=1S/C18H13FN2O4/c19-11-5-6-14-13(9-11)18(24,17(23)21-14)10-15(22)12-3-1-2-4-16(12)25-8-7-20/h1-6,9,24H,8,10H2,(H,21,23)/t18-/m0/s1.
What are the key properties of 2-[2-[2-[(3S)-5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl]acetyl]phenoxy]acetonitrile?
2-[2-[2-[(3S)-5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl]acetyl]phenoxy]acetonitrile has a molecular weight of 340.31 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(3S)-5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl]acetyl]phenoxy]acetonitrile is sourced from PubChem (CID 7693799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).