1-[2-(2-fluorophenoxy)ethyl]-2-methylindole-3-carbonitrile

C18H15FN2O — CID 802752

IUPAC1-[2-(2-fluorophenoxy)ethyl]-2-methylindole-3-carbonitrile
SMILESCc1c(C#N)c2ccccc2n1CCOc1ccccc1F
InChIInChI=1S/C18H15FN2O/c1-13-15(12-20)14-6-2-4-8-17(14)21(13)10-11-22-18-9-5-3-7-16(18)19/h2-9H,10-11H2,1H3
InChIKeyKFQHHXTVXMUBRP-UHFFFAOYSA-N
MW294.33 g/mol
LogP4.04
Rot. Bonds4

About 1-[2-(2-fluorophenoxy)ethyl]-2-methylindole-3-carbonitrile

1-[2-(2-fluorophenoxy)ethyl]-2-methylindole-3-carbonitrile (PubChem CID 802752) has the molecular formula C18H15FN2O and a molecular weight of 294.33 g/mol. Its IUPAC name is 1-[2-(2-fluorophenoxy)ethyl]-2-methylindole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-(2-fluorophenoxy)ethyl]-2-methylindole-3-carbonitrile
PubChem CID802752
Molecular FormulaC18H15FN2O
Molecular Weight294.33 g/mol
Exact Mass294.12
IUPAC Name1-[2-(2-fluorophenoxy)ethyl]-2-methylindole-3-carbonitrile
SMILESCc1c(C#N)c2ccccc2n1CCOc1ccccc1F
InChIInChI=1S/C18H15FN2O/c1-13-15(12-20)14-6-2-4-8-17(14)21(13)10-11-22-18-9-5-3-7-16(18)19/h2-9H,10-11H2,1H3
InChIKeyKFQHHXTVXMUBRP-UHFFFAOYSA-N
XLogP4.04
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenoxy)ethyl]-2-methylindole-3-carbonitrile?
The IUPAC name of 1-[2-(2-fluorophenoxy)ethyl]-2-methylindole-3-carbonitrile (CID 802752) is 1-[2-(2-fluorophenoxy)ethyl]-2-methylindole-3-carbonitrile.
What is the SMILES notation for 1-[2-(2-fluorophenoxy)ethyl]-2-methylindole-3-carbonitrile?
The canonical SMILES for 1-[2-(2-fluorophenoxy)ethyl]-2-methylindole-3-carbonitrile is Cc1c(C#N)c2ccccc2n1CCOc1ccccc1F.
What is the InChIKey of 1-[2-(2-fluorophenoxy)ethyl]-2-methylindole-3-carbonitrile?
The InChIKey is KFQHHXTVXMUBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O/c1-13-15(12-20)14-6-2-4-8-17(14)21(13)10-11-22-18-9-5-3-7-16(18)19/h2-9H,10-11H2,1H3.
What are the key properties of 1-[2-(2-fluorophenoxy)ethyl]-2-methylindole-3-carbonitrile?
1-[2-(2-fluorophenoxy)ethyl]-2-methylindole-3-carbonitrile has a molecular weight of 294.33 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenoxy)ethyl]-2-methylindole-3-carbonitrile is sourced from PubChem (CID 802752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).