3-fluoro-4-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propoxy]benzonitrile

C18H15FN2O3 — CID 99850511

IUPAC3-fluoro-4-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propoxy]benzonitrile
SMILESN#Cc1ccc(OC[C@@H](O)COc2cccc3[nH]ccc23)c(F)c1
InChIInChI=1S/C18H15FN2O3/c19-15-8-12(9-20)4-5-18(15)24-11-13(22)10-23-17-3-1-2-16-14(17)6-7-21-16/h1-8,13,21-22H,10-11H2/t13-/m0/s1
InChIKeyKUQGVBNLNMPMBO-ZDUSSCGKSA-N
MW326.33 g/mol
LogP3.00
Rot. Bonds6

About 3-fluoro-4-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propoxy]benzonitrile

3-fluoro-4-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propoxy]benzonitrile (PubChem CID 99850511) has the molecular formula C18H15FN2O3 and a molecular weight of 326.33 g/mol. Its IUPAC name is 3-fluoro-4-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propoxy]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propoxy]benzonitrile
PubChem CID99850511
Molecular FormulaC18H15FN2O3
Molecular Weight326.33 g/mol
Exact Mass326.11
IUPAC Name3-fluoro-4-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propoxy]benzonitrile
SMILESN#Cc1ccc(OC[C@@H](O)COc2cccc3[nH]ccc23)c(F)c1
InChIInChI=1S/C18H15FN2O3/c19-15-8-12(9-20)4-5-18(15)24-11-13(22)10-23-17-3-1-2-16-14(17)6-7-21-16/h1-8,13,21-22H,10-11H2/t13-/m0/s1
InChIKeyKUQGVBNLNMPMBO-ZDUSSCGKSA-N
XLogP3.00
TPSA78.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propoxy]benzonitrile?
The IUPAC name of 3-fluoro-4-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propoxy]benzonitrile (CID 99850511) is 3-fluoro-4-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propoxy]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propoxy]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propoxy]benzonitrile is N#Cc1ccc(OC[C@@H](O)COc2cccc3[nH]ccc23)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propoxy]benzonitrile?
The InChIKey is KUQGVBNLNMPMBO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H15FN2O3/c19-15-8-12(9-20)4-5-18(15)24-11-13(22)10-23-17-3-1-2-16-14(17)6-7-21-16/h1-8,13,21-22H,10-11H2/t13-/m0/s1.
What are the key properties of 3-fluoro-4-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propoxy]benzonitrile?
3-fluoro-4-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propoxy]benzonitrile has a molecular weight of 326.33 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propoxy]benzonitrile is sourced from PubChem (CID 99850511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).