3-(5-methoxyindol-1-yl)benzonitrile

C16H12N2O — CID 13324712

IUPAC3-(5-methoxyindol-1-yl)benzonitrile
SMILESCOc1ccc2c(ccn2-c2cccc(C#N)c2)c1
InChIInChI=1S/C16H12N2O/c1-19-15-5-6-16-13(10-15)7-8-18(16)14-4-2-3-12(9-14)11-17/h2-10H,1H3
InChIKeyKOXPEHVBICLHCT-UHFFFAOYSA-N
MW248.28 g/mol
LogP3.51
Rot. Bonds2

About 3-(5-methoxyindol-1-yl)benzonitrile

3-(5-methoxyindol-1-yl)benzonitrile (PubChem CID 13324712) has the molecular formula C16H12N2O and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-(5-methoxyindol-1-yl)benzonitrile.

Molecular Properties

Compound Name3-(5-methoxyindol-1-yl)benzonitrile
PubChem CID13324712
Molecular FormulaC16H12N2O
Molecular Weight248.28 g/mol
Exact Mass248.09
IUPAC Name3-(5-methoxyindol-1-yl)benzonitrile
SMILESCOc1ccc2c(ccn2-c2cccc(C#N)c2)c1
InChIInChI=1S/C16H12N2O/c1-19-15-5-6-16-13(10-15)7-8-18(16)14-4-2-3-12(9-14)11-17/h2-10H,1H3
InChIKeyKOXPEHVBICLHCT-UHFFFAOYSA-N
XLogP3.51
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxyindol-1-yl)benzonitrile?
The IUPAC name of 3-(5-methoxyindol-1-yl)benzonitrile (CID 13324712) is 3-(5-methoxyindol-1-yl)benzonitrile.
What is the SMILES notation for 3-(5-methoxyindol-1-yl)benzonitrile?
The canonical SMILES for 3-(5-methoxyindol-1-yl)benzonitrile is COc1ccc2c(ccn2-c2cccc(C#N)c2)c1.
What is the InChIKey of 3-(5-methoxyindol-1-yl)benzonitrile?
The InChIKey is KOXPEHVBICLHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O/c1-19-15-5-6-16-13(10-15)7-8-18(16)14-4-2-3-12(9-14)11-17/h2-10H,1H3.
What are the key properties of 3-(5-methoxyindol-1-yl)benzonitrile?
3-(5-methoxyindol-1-yl)benzonitrile has a molecular weight of 248.28 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxyindol-1-yl)benzonitrile is sourced from PubChem (CID 13324712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).