3-methyl-4-(4-piperazin-2-ylphenoxy)-1H-pyrrolo[2,3-b]pyridine

C18H20N4O — CID 155386650

IUPAC3-methyl-4-(4-piperazin-2-ylphenoxy)-1H-pyrrolo[2,3-b]pyridine
SMILESCc1c[nH]c2nccc(Oc3ccc(C4CNCCN4)cc3)c12
InChIInChI=1S/C18H20N4O/c1-12-10-22-18-17(12)16(6-7-21-18)23-14-4-2-13(3-5-14)15-11-19-8-9-20-15/h2-7,10,15,19-20H,8-9,11H2,1H3,(H,21,22)
InChIKeyGIHSMZSIPLXUNQ-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.90
Rot. Bonds3

About 3-methyl-4-(4-piperazin-2-ylphenoxy)-1H-pyrrolo[2,3-b]pyridine

3-methyl-4-(4-piperazin-2-ylphenoxy)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 155386650) has the molecular formula C18H20N4O and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-methyl-4-(4-piperazin-2-ylphenoxy)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-methyl-4-(4-piperazin-2-ylphenoxy)-1H-pyrrolo[2,3-b]pyridine
PubChem CID155386650
Molecular FormulaC18H20N4O
Molecular Weight308.38 g/mol
Exact Mass308.16
IUPAC Name3-methyl-4-(4-piperazin-2-ylphenoxy)-1H-pyrrolo[2,3-b]pyridine
SMILESCc1c[nH]c2nccc(Oc3ccc(C4CNCCN4)cc3)c12
InChIInChI=1S/C18H20N4O/c1-12-10-22-18-17(12)16(6-7-21-18)23-14-4-2-13(3-5-14)15-11-19-8-9-20-15/h2-7,10,15,19-20H,8-9,11H2,1H3,(H,21,22)
InChIKeyGIHSMZSIPLXUNQ-UHFFFAOYSA-N
XLogP2.90
TPSA61.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4-piperazin-2-ylphenoxy)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-methyl-4-(4-piperazin-2-ylphenoxy)-1H-pyrrolo[2,3-b]pyridine (CID 155386650) is 3-methyl-4-(4-piperazin-2-ylphenoxy)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-methyl-4-(4-piperazin-2-ylphenoxy)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-methyl-4-(4-piperazin-2-ylphenoxy)-1H-pyrrolo[2,3-b]pyridine is Cc1c[nH]c2nccc(Oc3ccc(C4CNCCN4)cc3)c12.
What is the InChIKey of 3-methyl-4-(4-piperazin-2-ylphenoxy)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is GIHSMZSIPLXUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O/c1-12-10-22-18-17(12)16(6-7-21-18)23-14-4-2-13(3-5-14)15-11-19-8-9-20-15/h2-7,10,15,19-20H,8-9,11H2,1H3,(H,21,22).
What are the key properties of 3-methyl-4-(4-piperazin-2-ylphenoxy)-1H-pyrrolo[2,3-b]pyridine?
3-methyl-4-(4-piperazin-2-ylphenoxy)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 308.38 g/mol, XLogP of 2.90, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-piperazin-2-ylphenoxy)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 155386650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).