2,6-dimethyl-4-[(2-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]morpholine

C18H21N3OS — CID 54584736

IUPAC2,6-dimethyl-4-[(2-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]morpholine
SMILESCC1CN(Cc2c(-c3cccs3)[nH]c3ncccc23)CC(C)O1
InChIInChI=1S/C18H21N3OS/c1-12-9-21(10-13(2)22-12)11-15-14-5-3-7-19-18(14)20-17(15)16-6-4-8-23-16/h3-8,12-13H,9-11H2,1-2H3,(H,19,20)
InChIKeyNIBBOEBCXIUYSV-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.90
Rot. Bonds3

About 2,6-dimethyl-4-[(2-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]morpholine

2,6-dimethyl-4-[(2-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]morpholine (PubChem CID 54584736) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 2,6-dimethyl-4-[(2-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]morpholine.

Molecular Properties

Compound Name2,6-dimethyl-4-[(2-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]morpholine
PubChem CID54584736
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name2,6-dimethyl-4-[(2-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]morpholine
SMILESCC1CN(Cc2c(-c3cccs3)[nH]c3ncccc23)CC(C)O1
InChIInChI=1S/C18H21N3OS/c1-12-9-21(10-13(2)22-12)11-15-14-5-3-7-19-18(14)20-17(15)16-6-4-8-23-16/h3-8,12-13H,9-11H2,1-2H3,(H,19,20)
InChIKeyNIBBOEBCXIUYSV-UHFFFAOYSA-N
XLogP3.90
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[(2-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]morpholine?
The IUPAC name of 2,6-dimethyl-4-[(2-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]morpholine (CID 54584736) is 2,6-dimethyl-4-[(2-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]morpholine.
What is the SMILES notation for 2,6-dimethyl-4-[(2-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]morpholine?
The canonical SMILES for 2,6-dimethyl-4-[(2-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]morpholine is CC1CN(Cc2c(-c3cccs3)[nH]c3ncccc23)CC(C)O1.
What is the InChIKey of 2,6-dimethyl-4-[(2-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]morpholine?
The InChIKey is NIBBOEBCXIUYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-12-9-21(10-13(2)22-12)11-15-14-5-3-7-19-18(14)20-17(15)16-6-4-8-23-16/h3-8,12-13H,9-11H2,1-2H3,(H,19,20).
What are the key properties of 2,6-dimethyl-4-[(2-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]morpholine?
2,6-dimethyl-4-[(2-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]morpholine has a molecular weight of 327.45 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[(2-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]morpholine is sourced from PubChem (CID 54584736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).