2-fluoro-5-[(6-fluoro-4-prop-2-enyl-1H-indol-5-yl)oxy]benzonitrile

C18H12F2N2O — CID 171078040

IUPAC2-fluoro-5-[(6-fluoro-4-prop-2-enyl-1H-indol-5-yl)oxy]benzonitrile
SMILESC=CCc1c(Oc2ccc(F)c(C#N)c2)c(F)cc2[nH]ccc12
InChIInChI=1S/C18H12F2N2O/c1-2-3-14-13-6-7-22-17(13)9-16(20)18(14)23-12-4-5-15(19)11(8-12)10-21/h2,4-9,22H,1,3H2
InChIKeyNPKSRDIPMATCMC-UHFFFAOYSA-N
MW310.30 g/mol
LogP4.84
Rot. Bonds4

About 2-fluoro-5-[(6-fluoro-4-prop-2-enyl-1H-indol-5-yl)oxy]benzonitrile

2-fluoro-5-[(6-fluoro-4-prop-2-enyl-1H-indol-5-yl)oxy]benzonitrile (PubChem CID 171078040) has the molecular formula C18H12F2N2O and a molecular weight of 310.30 g/mol. Its IUPAC name is 2-fluoro-5-[(6-fluoro-4-prop-2-enyl-1H-indol-5-yl)oxy]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[(6-fluoro-4-prop-2-enyl-1H-indol-5-yl)oxy]benzonitrile
PubChem CID171078040
Molecular FormulaC18H12F2N2O
Molecular Weight310.30 g/mol
Exact Mass310.09
IUPAC Name2-fluoro-5-[(6-fluoro-4-prop-2-enyl-1H-indol-5-yl)oxy]benzonitrile
SMILESC=CCc1c(Oc2ccc(F)c(C#N)c2)c(F)cc2[nH]ccc12
InChIInChI=1S/C18H12F2N2O/c1-2-3-14-13-6-7-22-17(13)9-16(20)18(14)23-12-4-5-15(19)11(8-12)10-21/h2,4-9,22H,1,3H2
InChIKeyNPKSRDIPMATCMC-UHFFFAOYSA-N
XLogP4.84
TPSA48.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(6-fluoro-4-prop-2-enyl-1H-indol-5-yl)oxy]benzonitrile?
The IUPAC name of 2-fluoro-5-[(6-fluoro-4-prop-2-enyl-1H-indol-5-yl)oxy]benzonitrile (CID 171078040) is 2-fluoro-5-[(6-fluoro-4-prop-2-enyl-1H-indol-5-yl)oxy]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[(6-fluoro-4-prop-2-enyl-1H-indol-5-yl)oxy]benzonitrile?
The canonical SMILES for 2-fluoro-5-[(6-fluoro-4-prop-2-enyl-1H-indol-5-yl)oxy]benzonitrile is C=CCc1c(Oc2ccc(F)c(C#N)c2)c(F)cc2[nH]ccc12.
What is the InChIKey of 2-fluoro-5-[(6-fluoro-4-prop-2-enyl-1H-indol-5-yl)oxy]benzonitrile?
The InChIKey is NPKSRDIPMATCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N2O/c1-2-3-14-13-6-7-22-17(13)9-16(20)18(14)23-12-4-5-15(19)11(8-12)10-21/h2,4-9,22H,1,3H2.
What are the key properties of 2-fluoro-5-[(6-fluoro-4-prop-2-enyl-1H-indol-5-yl)oxy]benzonitrile?
2-fluoro-5-[(6-fluoro-4-prop-2-enyl-1H-indol-5-yl)oxy]benzonitrile has a molecular weight of 310.30 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(6-fluoro-4-prop-2-enyl-1H-indol-5-yl)oxy]benzonitrile is sourced from PubChem (CID 171078040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).