3-[[3-(methylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzonitrile

C17H16N4 — CID 66412370

IUPAC3-[[3-(methylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzonitrile
SMILESCNCc1cn(Cc2cccc(C#N)c2)c2ncccc12
InChIInChI=1S/C17H16N4/c1-19-10-15-12-21(17-16(15)6-3-7-20-17)11-14-5-2-4-13(8-14)9-18/h2-8,12,19H,10-11H2,1H3
InChIKeyKLQLYWKKYWIYGZ-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.68
Rot. Bonds4

About 3-[[3-(methylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzonitrile

3-[[3-(methylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzonitrile (PubChem CID 66412370) has the molecular formula C17H16N4 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-[[3-(methylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-(methylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzonitrile
PubChem CID66412370
Molecular FormulaC17H16N4
Molecular Weight276.34 g/mol
Exact Mass276.14
IUPAC Name3-[[3-(methylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzonitrile
SMILESCNCc1cn(Cc2cccc(C#N)c2)c2ncccc12
InChIInChI=1S/C17H16N4/c1-19-10-15-12-21(17-16(15)6-3-7-20-17)11-14-5-2-4-13(8-14)9-18/h2-8,12,19H,10-11H2,1H3
InChIKeyKLQLYWKKYWIYGZ-UHFFFAOYSA-N
XLogP2.68
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(3,5-difluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-N-methylmethanamine
CID 105405146
1-[1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-N-methylmethanamine
CID 66412959
2-[3-(methylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]ethanol
CID 66411195
1-[1-[(2-chloro-3-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-N-methylmethanamine
CID 115983327
4-[[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-3-methylbenzonitrile
CID 114485000
N-methyl-1-[1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolo[2,3-b]pyridin-3-yl]methanamine
CID 66410806
[1-[(3-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]methanol
CID 66416443
1-[1-[(4-bromo-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-N-methylmethanamine
CID 66411003
3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile
CID 66402324
3-fluoro-4-[[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzonitrile
CID 66414300
4-[3-(methylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]butan-1-ol
CID 66413359
5-[3-(methylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]pentan-1-ol
CID 66411011

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(methylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[3-(methylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzonitrile (CID 66412370) is 3-[[3-(methylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-(methylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[3-(methylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzonitrile is CNCc1cn(Cc2cccc(C#N)c2)c2ncccc12.
What is the InChIKey of 3-[[3-(methylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzonitrile?
The InChIKey is KLQLYWKKYWIYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4/c1-19-10-15-12-21(17-16(15)6-3-7-20-17)11-14-5-2-4-13(8-14)9-18/h2-8,12,19H,10-11H2,1H3.
What are the key properties of 3-[[3-(methylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzonitrile?
3-[[3-(methylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzonitrile has a molecular weight of 276.34 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(methylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 66412370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).