1-benzylindole-3-carbonitrile

C16H12N2 — CID 755331

IUPAC1-benzylindole-3-carbonitrile
SMILESN#Cc1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C16H12N2/c17-10-14-12-18(11-13-6-2-1-3-7-13)16-9-5-4-8-15(14)16/h1-9,12H,11H2
InChIKeyDMYNZVMECAXLQU-UHFFFAOYSA-N
MW232.29 g/mol
LogP3.56
Rot. Bonds2

About 1-benzylindole-3-carbonitrile

1-benzylindole-3-carbonitrile (PubChem CID 755331) has the molecular formula C16H12N2 and a molecular weight of 232.29 g/mol. Its IUPAC name is 1-benzylindole-3-carbonitrile.

Molecular Properties

Compound Name1-benzylindole-3-carbonitrile
PubChem CID755331
Molecular FormulaC16H12N2
Molecular Weight232.29 g/mol
Exact Mass232.10
IUPAC Name1-benzylindole-3-carbonitrile
SMILESN#Cc1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C16H12N2/c17-10-14-12-18(11-13-6-2-1-3-7-13)16-9-5-4-8-15(14)16/h1-9,12H,11H2
InChIKeyDMYNZVMECAXLQU-UHFFFAOYSA-N
XLogP3.56
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzylindole-3-carbonitrile?
The IUPAC name of 1-benzylindole-3-carbonitrile (CID 755331) is 1-benzylindole-3-carbonitrile.
What is the SMILES notation for 1-benzylindole-3-carbonitrile?
The canonical SMILES for 1-benzylindole-3-carbonitrile is N#Cc1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of 1-benzylindole-3-carbonitrile?
The InChIKey is DMYNZVMECAXLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2/c17-10-14-12-18(11-13-6-2-1-3-7-13)16-9-5-4-8-15(14)16/h1-9,12H,11H2.
What are the key properties of 1-benzylindole-3-carbonitrile?
1-benzylindole-3-carbonitrile has a molecular weight of 232.29 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylindole-3-carbonitrile is sourced from PubChem (CID 755331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).