2-(5-methoxy-1H-indol-3-yl)-2-(pyridin-4-ylmethylamino)acetonitrile

C17H16N4O — CID 84817162

IUPAC2-(5-methoxy-1H-indol-3-yl)-2-(pyridin-4-ylmethylamino)acetonitrile
SMILESCOc1ccc2[nH]cc(C(C#N)NCc3ccncc3)c2c1
InChIInChI=1S/C17H16N4O/c1-22-13-2-3-16-14(8-13)15(11-21-16)17(9-18)20-10-12-4-6-19-7-5-12/h2-8,11,17,20-21H,10H2,1H3
InChIKeyQFBIAMHVEYVOLW-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.93
Rot. Bonds5

About 2-(5-methoxy-1H-indol-3-yl)-2-(pyridin-4-ylmethylamino)acetonitrile

2-(5-methoxy-1H-indol-3-yl)-2-(pyridin-4-ylmethylamino)acetonitrile (PubChem CID 84817162) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-(5-methoxy-1H-indol-3-yl)-2-(pyridin-4-ylmethylamino)acetonitrile.

Molecular Properties

Compound Name2-(5-methoxy-1H-indol-3-yl)-2-(pyridin-4-ylmethylamino)acetonitrile
PubChem CID84817162
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name2-(5-methoxy-1H-indol-3-yl)-2-(pyridin-4-ylmethylamino)acetonitrile
SMILESCOc1ccc2[nH]cc(C(C#N)NCc3ccncc3)c2c1
InChIInChI=1S/C17H16N4O/c1-22-13-2-3-16-14(8-13)15(11-21-16)17(9-18)20-10-12-4-6-19-7-5-12/h2-8,11,17,20-21H,10H2,1H3
InChIKeyQFBIAMHVEYVOLW-UHFFFAOYSA-N
XLogP2.93
TPSA73.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-methoxy-1H-indol-3-yl)-2-(methylamino)acetonitrile
CID 84817572
2-(3-ethoxypropylamino)-2-(5-methoxy-1H-indol-3-yl)acetonitrile
CID 84817475
3-(5-methoxy-1H-indol-3-yl)-N-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]propanamide
CID 91635014
(2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
CID 29131018
(2S)-2-amino-2-(5-methoxy-1H-indol-3-yl)ethanol;hydrochloride
CID 171199760
2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylpropan-1-amine
CID 83976611
(1R)-1-(5-methoxy-1H-indol-3-yl)pentan-1-amine
CID 171199728
(3S)-3-amino-3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropan-1-ol
CID 171246174
3-(5-methoxy-1H-indol-3-yl)-N-methylpentan-1-amine
CID 167471942
2-[cyclohexyl(methyl)amino]-2-(5-methoxy-1H-indol-3-yl)acetonitrile
CID 84757207
2-(dimethylamino)-1-(5-methoxy-1H-indol-3-yl)ethanol
CID 166485207
(1R)-1-(5-methoxy-1H-indol-3-yl)pentan-1-amine;hydrochloride
CID 171199729

Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-1H-indol-3-yl)-2-(pyridin-4-ylmethylamino)acetonitrile?
The IUPAC name of 2-(5-methoxy-1H-indol-3-yl)-2-(pyridin-4-ylmethylamino)acetonitrile (CID 84817162) is 2-(5-methoxy-1H-indol-3-yl)-2-(pyridin-4-ylmethylamino)acetonitrile.
What is the SMILES notation for 2-(5-methoxy-1H-indol-3-yl)-2-(pyridin-4-ylmethylamino)acetonitrile?
The canonical SMILES for 2-(5-methoxy-1H-indol-3-yl)-2-(pyridin-4-ylmethylamino)acetonitrile is COc1ccc2[nH]cc(C(C#N)NCc3ccncc3)c2c1.
What is the InChIKey of 2-(5-methoxy-1H-indol-3-yl)-2-(pyridin-4-ylmethylamino)acetonitrile?
The InChIKey is QFBIAMHVEYVOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O/c1-22-13-2-3-16-14(8-13)15(11-21-16)17(9-18)20-10-12-4-6-19-7-5-12/h2-8,11,17,20-21H,10H2,1H3.
What are the key properties of 2-(5-methoxy-1H-indol-3-yl)-2-(pyridin-4-ylmethylamino)acetonitrile?
2-(5-methoxy-1H-indol-3-yl)-2-(pyridin-4-ylmethylamino)acetonitrile has a molecular weight of 292.34 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-1H-indol-3-yl)-2-(pyridin-4-ylmethylamino)acetonitrile is sourced from PubChem (CID 84817162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).