3-[(6-methylindol-1-yl)methyl]benzonitrile

C17H14N2 — CID 116546598

IUPAC3-[(6-methylindol-1-yl)methyl]benzonitrile
SMILESCc1ccc2ccn(Cc3cccc(C#N)c3)c2c1
InChIInChI=1S/C17H14N2/c1-13-5-6-16-7-8-19(17(16)9-13)12-15-4-2-3-14(10-15)11-18/h2-10H,12H2,1H3
InChIKeyZWBRFIHREGYXQB-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.87
Rot. Bonds2

About 3-[(6-methylindol-1-yl)methyl]benzonitrile

3-[(6-methylindol-1-yl)methyl]benzonitrile (PubChem CID 116546598) has the molecular formula C17H14N2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[(6-methylindol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(6-methylindol-1-yl)methyl]benzonitrile
PubChem CID116546598
Molecular FormulaC17H14N2
Molecular Weight246.31 g/mol
Exact Mass246.12
IUPAC Name3-[(6-methylindol-1-yl)methyl]benzonitrile
SMILESCc1ccc2ccn(Cc3cccc(C#N)c3)c2c1
InChIInChI=1S/C17H14N2/c1-13-5-6-16-7-8-19(17(16)9-13)12-15-4-2-3-14(10-15)11-18/h2-10H,12H2,1H3
InChIKeyZWBRFIHREGYXQB-UHFFFAOYSA-N
XLogP3.87
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[6-(hydroxymethyl)indol-1-yl]methyl]benzonitrile
CID 102913186
1-[(3-fluorophenyl)methyl]indole-6-carbonitrile
CID 91690035
1-(naphthalen-2-ylmethyl)indole-6-carbonitrile
CID 91690044
2-[(6-methylindol-1-yl)methyl]benzonitrile
CID 116546876
1-[(3-cyanophenyl)methyl]indole-4-carbonitrile
CID 107918998
1-[(3-methylphenyl)methyl]-6-nitroindole
CID 116620954
1-(pyridin-4-ylmethyl)indole-6-carbonitrile
CID 107916985
1-[(3-methylphenyl)methyl]indole-6-carbaldehyde
CID 17221168
6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]indole
CID 116546655
3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile
CID 66402324
1-[(3-cyanophenyl)methyl]-N-hydroxypyrrolo[2,3-c]pyridine-5-carboxamide
CID 44549519
3-[[2-(aminomethyl)pyrrol-1-yl]methyl]benzonitrile
CID 66407949

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methylindol-1-yl)methyl]benzonitrile?
The IUPAC name of 3-[(6-methylindol-1-yl)methyl]benzonitrile (CID 116546598) is 3-[(6-methylindol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(6-methylindol-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(6-methylindol-1-yl)methyl]benzonitrile is Cc1ccc2ccn(Cc3cccc(C#N)c3)c2c1.
What is the InChIKey of 3-[(6-methylindol-1-yl)methyl]benzonitrile?
The InChIKey is ZWBRFIHREGYXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2/c1-13-5-6-16-7-8-19(17(16)9-13)12-15-4-2-3-14(10-15)11-18/h2-10H,12H2,1H3.
What are the key properties of 3-[(6-methylindol-1-yl)methyl]benzonitrile?
3-[(6-methylindol-1-yl)methyl]benzonitrile has a molecular weight of 246.31 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methylindol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 116546598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).