5-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethylsulfanyl]-4-(2-methylpropyl)-6-morpholin-4-ylpyridine-3-carbonitrile

C25H30N4O2S — CID 123489516

IUPAC5-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethylsulfanyl]-4-(2-methylpropyl)-6-morpholin-4-ylpyridine-3-carbonitrile
SMILESCC(C)Cc1c(C#N)c(SCCc2c[nH]c3ccccc23)nc(N2CCOCC2)c1CO
InChIInChI=1S/C25H30N4O2S/c1-17(2)13-20-21(14-26)25(28-24(22(20)16-30)29-8-10-31-11-9-29)32-12-7-18-15-27-23-6-4-3-5-19(18)23/h3-6,15,17,27,30H,7-13,16H2,1-2H3
InChIKeyILUXYSMYGWSONT-UHFFFAOYSA-N
MW450.61 g/mol
LogP4.30
Rot. Bonds8

About 5-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethylsulfanyl]-4-(2-methylpropyl)-6-morpholin-4-ylpyridine-3-carbonitrile

5-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethylsulfanyl]-4-(2-methylpropyl)-6-morpholin-4-ylpyridine-3-carbonitrile (PubChem CID 123489516) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is 5-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethylsulfanyl]-4-(2-methylpropyl)-6-morpholin-4-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethylsulfanyl]-4-(2-methylpropyl)-6-morpholin-4-ylpyridine-3-carbonitrile
PubChem CID123489516
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC Name5-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethylsulfanyl]-4-(2-methylpropyl)-6-morpholin-4-ylpyridine-3-carbonitrile
SMILESCC(C)Cc1c(C#N)c(SCCc2c[nH]c3ccccc23)nc(N2CCOCC2)c1CO
InChIInChI=1S/C25H30N4O2S/c1-17(2)13-20-21(14-26)25(28-24(22(20)16-30)29-8-10-31-11-9-29)32-12-7-18-15-27-23-6-4-3-5-19(18)23/h3-6,15,17,27,30H,7-13,16H2,1-2H3
InChIKeyILUXYSMYGWSONT-UHFFFAOYSA-N
XLogP4.30
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethylsulfanyl]-4-(2-methylpropyl)-6-morpholin-4-ylpyridine-3-carbonitrile?
The IUPAC name of 5-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethylsulfanyl]-4-(2-methylpropyl)-6-morpholin-4-ylpyridine-3-carbonitrile (CID 123489516) is 5-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethylsulfanyl]-4-(2-methylpropyl)-6-morpholin-4-ylpyridine-3-carbonitrile.
What is the SMILES notation for 5-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethylsulfanyl]-4-(2-methylpropyl)-6-morpholin-4-ylpyridine-3-carbonitrile?
The canonical SMILES for 5-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethylsulfanyl]-4-(2-methylpropyl)-6-morpholin-4-ylpyridine-3-carbonitrile is CC(C)Cc1c(C#N)c(SCCc2c[nH]c3ccccc23)nc(N2CCOCC2)c1CO.
What is the InChIKey of 5-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethylsulfanyl]-4-(2-methylpropyl)-6-morpholin-4-ylpyridine-3-carbonitrile?
The InChIKey is ILUXYSMYGWSONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-17(2)13-20-21(14-26)25(28-24(22(20)16-30)29-8-10-31-11-9-29)32-12-7-18-15-27-23-6-4-3-5-19(18)23/h3-6,15,17,27,30H,7-13,16H2,1-2H3.
What are the key properties of 5-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethylsulfanyl]-4-(2-methylpropyl)-6-morpholin-4-ylpyridine-3-carbonitrile?
5-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethylsulfanyl]-4-(2-methylpropyl)-6-morpholin-4-ylpyridine-3-carbonitrile has a molecular weight of 450.61 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethylsulfanyl]-4-(2-methylpropyl)-6-morpholin-4-ylpyridine-3-carbonitrile is sourced from PubChem (CID 123489516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).