4-[[4-(4-ethylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzaldehyde

C21H24N4O — CID 144859540

IUPAC4-[[4-(4-ethylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzaldehyde
SMILESCCN1CCN(c2ccnc3c2ccn3Cc2ccc(C=O)cc2)CC1
InChIInChI=1S/C21H24N4O/c1-2-23-11-13-24(14-12-23)20-7-9-22-21-19(20)8-10-25(21)15-17-3-5-18(16-26)6-4-17/h3-10,16H,2,11-15H2,1H3
InChIKeyGIWFWQOPAJCZSO-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.04
Rot. Bonds5

About 4-[[4-(4-ethylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzaldehyde

4-[[4-(4-ethylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzaldehyde (PubChem CID 144859540) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 4-[[4-(4-ethylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzaldehyde.

Molecular Properties

Compound Name4-[[4-(4-ethylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzaldehyde
PubChem CID144859540
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name4-[[4-(4-ethylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzaldehyde
SMILESCCN1CCN(c2ccnc3c2ccn3Cc2ccc(C=O)cc2)CC1
InChIInChI=1S/C21H24N4O/c1-2-23-11-13-24(14-12-23)20-7-9-22-21-19(20)8-10-25(21)15-17-3-5-18(16-26)6-4-17/h3-10,16H,2,11-15H2,1H3
InChIKeyGIWFWQOPAJCZSO-UHFFFAOYSA-N
XLogP3.04
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-ethylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzaldehyde?
The IUPAC name of 4-[[4-(4-ethylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzaldehyde (CID 144859540) is 4-[[4-(4-ethylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzaldehyde.
What is the SMILES notation for 4-[[4-(4-ethylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzaldehyde?
The canonical SMILES for 4-[[4-(4-ethylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzaldehyde is CCN1CCN(c2ccnc3c2ccn3Cc2ccc(C=O)cc2)CC1.
What is the InChIKey of 4-[[4-(4-ethylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzaldehyde?
The InChIKey is GIWFWQOPAJCZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-2-23-11-13-24(14-12-23)20-7-9-22-21-19(20)8-10-25(21)15-17-3-5-18(16-26)6-4-17/h3-10,16H,2,11-15H2,1H3.
What are the key properties of 4-[[4-(4-ethylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzaldehyde?
4-[[4-(4-ethylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzaldehyde has a molecular weight of 348.45 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-ethylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzaldehyde is sourced from PubChem (CID 144859540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).