2-tert-butyl-3-[(4-ethylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine

C18H28N4 — CID 95853278

IUPAC2-tert-butyl-3-[(4-ethylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCCN1CCN(Cc2c(C(C)(C)C)[nH]c3ncccc23)CC1
InChIInChI=1S/C18H28N4/c1-5-21-9-11-22(12-10-21)13-15-14-7-6-8-19-17(14)20-16(15)18(2,3)4/h6-8H,5,9-13H2,1-4H3,(H,19,20)
InChIKeyZXYVNDONWNVCIC-UHFFFAOYSA-N
MW300.45 g/mol
LogP3.00
Rot. Bonds3

About 2-tert-butyl-3-[(4-ethylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine

2-tert-butyl-3-[(4-ethylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 95853278) has the molecular formula C18H28N4 and a molecular weight of 300.45 g/mol. Its IUPAC name is 2-tert-butyl-3-[(4-ethylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-tert-butyl-3-[(4-ethylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID95853278
Molecular FormulaC18H28N4
Molecular Weight300.45 g/mol
Exact Mass300.23
IUPAC Name2-tert-butyl-3-[(4-ethylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCCN1CCN(Cc2c(C(C)(C)C)[nH]c3ncccc23)CC1
InChIInChI=1S/C18H28N4/c1-5-21-9-11-22(12-10-21)13-15-14-7-6-8-19-17(14)20-16(15)18(2,3)4/h6-8H,5,9-13H2,1-4H3,(H,19,20)
InChIKeyZXYVNDONWNVCIC-UHFFFAOYSA-N
XLogP3.00
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-tert-butyl-3-[(4-ethylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-[(4-ethylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 2-tert-butyl-3-[(4-ethylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine (CID 95853278) is 2-tert-butyl-3-[(4-ethylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 2-tert-butyl-3-[(4-ethylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 2-tert-butyl-3-[(4-ethylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine is CCN1CCN(Cc2c(C(C)(C)C)[nH]c3ncccc23)CC1.
What is the InChIKey of 2-tert-butyl-3-[(4-ethylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is ZXYVNDONWNVCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4/c1-5-21-9-11-22(12-10-21)13-15-14-7-6-8-19-17(14)20-16(15)18(2,3)4/h6-8H,5,9-13H2,1-4H3,(H,19,20).
What are the key properties of 2-tert-butyl-3-[(4-ethylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine?
2-tert-butyl-3-[(4-ethylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 300.45 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-[(4-ethylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 95853278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).