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

C28H36N4O3S — CID 123673194

IUPAC5-(hydroxymethyl)-2-[2-[1-(2-methoxyethyl)indol-3-yl]ethylsulfanyl]-4-(2-methylpropyl)-6-morpholin-4-ylpyridine-3-carbonitrile
SMILESCOCCn1cc(CCSc2nc(N3CCOCC3)c(CO)c(CC(C)C)c2C#N)c2ccccc21
InChIInChI=1S/C28H36N4O3S/c1-20(2)16-23-24(17-29)28(30-27(25(23)19-33)31-10-13-35-14-11-31)36-15-8-21-18-32(9-12-34-3)26-7-5-4-6-22(21)26/h4-7,18,20,33H,8-16,19H2,1-3H3
InChIKeyJAIBRJMLGMRELE-UHFFFAOYSA-N
MW508.69 g/mol
LogP4.42
Rot. Bonds11

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

5-(hydroxymethyl)-2-[2-[1-(2-methoxyethyl)indol-3-yl]ethylsulfanyl]-4-(2-methylpropyl)-6-morpholin-4-ylpyridine-3-carbonitrile (PubChem CID 123673194) has the molecular formula C28H36N4O3S and a molecular weight of 508.69 g/mol. Its IUPAC name is 5-(hydroxymethyl)-2-[2-[1-(2-methoxyethyl)indol-3-yl]ethylsulfanyl]-4-(2-methylpropyl)-6-morpholin-4-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(hydroxymethyl)-2-[2-[1-(2-methoxyethyl)indol-3-yl]ethylsulfanyl]-4-(2-methylpropyl)-6-morpholin-4-ylpyridine-3-carbonitrile
PubChem CID123673194
Molecular FormulaC28H36N4O3S
Molecular Weight508.69 g/mol
Exact Mass508.25
IUPAC Name5-(hydroxymethyl)-2-[2-[1-(2-methoxyethyl)indol-3-yl]ethylsulfanyl]-4-(2-methylpropyl)-6-morpholin-4-ylpyridine-3-carbonitrile
SMILESCOCCn1cc(CCSc2nc(N3CCOCC3)c(CO)c(CC(C)C)c2C#N)c2ccccc21
InChIInChI=1S/C28H36N4O3S/c1-20(2)16-23-24(17-29)28(30-27(25(23)19-33)31-10-13-35-14-11-31)36-15-8-21-18-32(9-12-34-3)26-7-5-4-6-22(21)26/h4-7,18,20,33H,8-16,19H2,1-3H3
InChIKeyJAIBRJMLGMRELE-UHFFFAOYSA-N
XLogP4.42
TPSA83.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.69
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-2-[2-[1-(2-methoxyethyl)indol-3-yl]ethylsulfanyl]-4-(2-methylpropyl)-6-morpholin-4-ylpyridine-3-carbonitrile?
The IUPAC name of 5-(hydroxymethyl)-2-[2-[1-(2-methoxyethyl)indol-3-yl]ethylsulfanyl]-4-(2-methylpropyl)-6-morpholin-4-ylpyridine-3-carbonitrile (CID 123673194) is 5-(hydroxymethyl)-2-[2-[1-(2-methoxyethyl)indol-3-yl]ethylsulfanyl]-4-(2-methylpropyl)-6-morpholin-4-ylpyridine-3-carbonitrile.
What is the SMILES notation for 5-(hydroxymethyl)-2-[2-[1-(2-methoxyethyl)indol-3-yl]ethylsulfanyl]-4-(2-methylpropyl)-6-morpholin-4-ylpyridine-3-carbonitrile?
The canonical SMILES for 5-(hydroxymethyl)-2-[2-[1-(2-methoxyethyl)indol-3-yl]ethylsulfanyl]-4-(2-methylpropyl)-6-morpholin-4-ylpyridine-3-carbonitrile is COCCn1cc(CCSc2nc(N3CCOCC3)c(CO)c(CC(C)C)c2C#N)c2ccccc21.
What is the InChIKey of 5-(hydroxymethyl)-2-[2-[1-(2-methoxyethyl)indol-3-yl]ethylsulfanyl]-4-(2-methylpropyl)-6-morpholin-4-ylpyridine-3-carbonitrile?
The InChIKey is JAIBRJMLGMRELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3S/c1-20(2)16-23-24(17-29)28(30-27(25(23)19-33)31-10-13-35-14-11-31)36-15-8-21-18-32(9-12-34-3)26-7-5-4-6-22(21)26/h4-7,18,20,33H,8-16,19H2,1-3H3.
What are the key properties of 5-(hydroxymethyl)-2-[2-[1-(2-methoxyethyl)indol-3-yl]ethylsulfanyl]-4-(2-methylpropyl)-6-morpholin-4-ylpyridine-3-carbonitrile?
5-(hydroxymethyl)-2-[2-[1-(2-methoxyethyl)indol-3-yl]ethylsulfanyl]-4-(2-methylpropyl)-6-morpholin-4-ylpyridine-3-carbonitrile has a molecular weight of 508.69 g/mol, XLogP of 4.42, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-2-[2-[1-(2-methoxyethyl)indol-3-yl]ethylsulfanyl]-4-(2-methylpropyl)-6-morpholin-4-ylpyridine-3-carbonitrile is sourced from PubChem (CID 123673194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).