1-[2-(pyridin-3-ylmethylamino)ethyl]indole-5-carbonitrile

C17H16N4 — CID 107920082

IUPAC1-[2-(pyridin-3-ylmethylamino)ethyl]indole-5-carbonitrile
SMILESN#Cc1ccc2c(ccn2CCNCc2cccnc2)c1
InChIInChI=1S/C17H16N4/c18-11-14-3-4-17-16(10-14)5-8-21(17)9-7-20-13-15-2-1-6-19-12-15/h1-6,8,10,12,20H,7,9,13H2
InChIKeyCJAAIKDZMVUBOA-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.70
Rot. Bonds5

About 1-[2-(pyridin-3-ylmethylamino)ethyl]indole-5-carbonitrile

1-[2-(pyridin-3-ylmethylamino)ethyl]indole-5-carbonitrile (PubChem CID 107920082) has the molecular formula C17H16N4 and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-[2-(pyridin-3-ylmethylamino)ethyl]indole-5-carbonitrile.

Molecular Properties

Compound Name1-[2-(pyridin-3-ylmethylamino)ethyl]indole-5-carbonitrile
PubChem CID107920082
Molecular FormulaC17H16N4
Molecular Weight276.34 g/mol
Exact Mass276.14
IUPAC Name1-[2-(pyridin-3-ylmethylamino)ethyl]indole-5-carbonitrile
SMILESN#Cc1ccc2c(ccn2CCNCc2cccnc2)c1
InChIInChI=1S/C17H16N4/c18-11-14-3-4-17-16(10-14)5-8-21(17)9-7-20-13-15-2-1-6-19-12-15/h1-6,8,10,12,20H,7,9,13H2
InChIKeyCJAAIKDZMVUBOA-UHFFFAOYSA-N
XLogP2.70
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(pyridin-3-ylmethylamino)methyl]benzonitrile
CID 28670946
1-(2-anilinoethyl)indole-5-carbonitrile
CID 107920038
4-[(pyridin-3-ylmethylamino)methyl]benzonitrile
CID 28671240
3-bromo-4-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile
CID 82788356
1-[2-(pyridin-3-ylmethylamino)ethyl]pyrimidin-2-one
CID 62563638
1-(2-methylsulfonylethyl)indole-5-carbonitrile
CID 114015955
1-methyl-4-[2-(pyridin-3-ylmethylamino)ethyl]pyrazine-2,3-dione
CID 55155475
2-(pyridin-3-ylmethylamino)pyridine-4-carbonitrile
CID 29036481
3-[4-(pyridin-3-ylmethylamino)butyl]-1H-indole-5-carbonitrile
CID 10470310
1-(4-oxopentyl)indole-5-carbonitrile
CID 107919956
1-(3-oxobutyl)indole-5-carbonitrile
CID 107919976
1-(3-hydroxy-3-methylbutyl)indole-5-carbonitrile
CID 114015947

Frequently Asked Questions

What is the IUPAC name of 1-[2-(pyridin-3-ylmethylamino)ethyl]indole-5-carbonitrile?
The IUPAC name of 1-[2-(pyridin-3-ylmethylamino)ethyl]indole-5-carbonitrile (CID 107920082) is 1-[2-(pyridin-3-ylmethylamino)ethyl]indole-5-carbonitrile.
What is the SMILES notation for 1-[2-(pyridin-3-ylmethylamino)ethyl]indole-5-carbonitrile?
The canonical SMILES for 1-[2-(pyridin-3-ylmethylamino)ethyl]indole-5-carbonitrile is N#Cc1ccc2c(ccn2CCNCc2cccnc2)c1.
What is the InChIKey of 1-[2-(pyridin-3-ylmethylamino)ethyl]indole-5-carbonitrile?
The InChIKey is CJAAIKDZMVUBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4/c18-11-14-3-4-17-16(10-14)5-8-21(17)9-7-20-13-15-2-1-6-19-12-15/h1-6,8,10,12,20H,7,9,13H2.
What are the key properties of 1-[2-(pyridin-3-ylmethylamino)ethyl]indole-5-carbonitrile?
1-[2-(pyridin-3-ylmethylamino)ethyl]indole-5-carbonitrile has a molecular weight of 276.34 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(pyridin-3-ylmethylamino)ethyl]indole-5-carbonitrile is sourced from PubChem (CID 107920082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).