2-amino-6-(1H-indol-4-ylmethylsulfanyl)-4-[4-(oxolan-3-yloxy)phenyl]pyridine-3,5-dicarbonitrile

C26H21N5O2S — CID 169151756

IUPAC2-amino-6-(1H-indol-4-ylmethylsulfanyl)-4-[4-(oxolan-3-yloxy)phenyl]pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCc2cccc3[nH]ccc23)c(C#N)c1-c1ccc(OC2CCOC2)cc1
InChIInChI=1S/C26H21N5O2S/c27-12-21-24(16-4-6-18(7-5-16)33-19-9-11-32-14-19)22(13-28)26(31-25(21)29)34-15-17-2-1-3-23-20(17)8-10-30-23/h1-8,10,19,30H,9,11,14-15H2,(H2,29,31)
InChIKeyHKESBMFYDUZZNV-UHFFFAOYSA-N
MW467.55 g/mol
LogP5.02
Rot. Bonds6

About 2-amino-6-(1H-indol-4-ylmethylsulfanyl)-4-[4-(oxolan-3-yloxy)phenyl]pyridine-3,5-dicarbonitrile

2-amino-6-(1H-indol-4-ylmethylsulfanyl)-4-[4-(oxolan-3-yloxy)phenyl]pyridine-3,5-dicarbonitrile (PubChem CID 169151756) has the molecular formula C26H21N5O2S and a molecular weight of 467.55 g/mol. Its IUPAC name is 2-amino-6-(1H-indol-4-ylmethylsulfanyl)-4-[4-(oxolan-3-yloxy)phenyl]pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-(1H-indol-4-ylmethylsulfanyl)-4-[4-(oxolan-3-yloxy)phenyl]pyridine-3,5-dicarbonitrile
PubChem CID169151756
Molecular FormulaC26H21N5O2S
Molecular Weight467.55 g/mol
Exact Mass467.14
IUPAC Name2-amino-6-(1H-indol-4-ylmethylsulfanyl)-4-[4-(oxolan-3-yloxy)phenyl]pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCc2cccc3[nH]ccc23)c(C#N)c1-c1ccc(OC2CCOC2)cc1
InChIInChI=1S/C26H21N5O2S/c27-12-21-24(16-4-6-18(7-5-16)33-19-9-11-32-14-19)22(13-28)26(31-25(21)29)34-15-17-2-1-3-23-20(17)8-10-30-23/h1-8,10,19,30H,9,11,14-15H2,(H2,29,31)
InChIKeyHKESBMFYDUZZNV-UHFFFAOYSA-N
XLogP5.02
TPSA120.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.55
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(1H-indol-4-ylmethylsulfanyl)-4-[4-(oxolan-3-yloxy)phenyl]pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-(1H-indol-4-ylmethylsulfanyl)-4-[4-(oxolan-3-yloxy)phenyl]pyridine-3,5-dicarbonitrile (CID 169151756) is 2-amino-6-(1H-indol-4-ylmethylsulfanyl)-4-[4-(oxolan-3-yloxy)phenyl]pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-(1H-indol-4-ylmethylsulfanyl)-4-[4-(oxolan-3-yloxy)phenyl]pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-(1H-indol-4-ylmethylsulfanyl)-4-[4-(oxolan-3-yloxy)phenyl]pyridine-3,5-dicarbonitrile is N#Cc1c(N)nc(SCc2cccc3[nH]ccc23)c(C#N)c1-c1ccc(OC2CCOC2)cc1.
What is the InChIKey of 2-amino-6-(1H-indol-4-ylmethylsulfanyl)-4-[4-(oxolan-3-yloxy)phenyl]pyridine-3,5-dicarbonitrile?
The InChIKey is HKESBMFYDUZZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O2S/c27-12-21-24(16-4-6-18(7-5-16)33-19-9-11-32-14-19)22(13-28)26(31-25(21)29)34-15-17-2-1-3-23-20(17)8-10-30-23/h1-8,10,19,30H,9,11,14-15H2,(H2,29,31).
What are the key properties of 2-amino-6-(1H-indol-4-ylmethylsulfanyl)-4-[4-(oxolan-3-yloxy)phenyl]pyridine-3,5-dicarbonitrile?
2-amino-6-(1H-indol-4-ylmethylsulfanyl)-4-[4-(oxolan-3-yloxy)phenyl]pyridine-3,5-dicarbonitrile has a molecular weight of 467.55 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(1H-indol-4-ylmethylsulfanyl)-4-[4-(oxolan-3-yloxy)phenyl]pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 169151756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).