4-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]benzaldehyde

C25H18N4O — CID 87628098

IUPAC4-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]benzaldehyde
SMILESCc1cccc(-c2cc(-c3cncc(-c4ccc(C=O)cc4)c3)c3cc[nH]c3n2)n1
InChIInChI=1S/C25H18N4O/c1-16-3-2-4-23(28-16)24-12-22(21-9-10-27-25(21)29-24)20-11-19(13-26-14-20)18-7-5-17(15-30)6-8-18/h2-15H,1H3,(H,27,29)
InChIKeyUCDPBUIQCNJLSX-UHFFFAOYSA-N
MW390.45 g/mol
LogP5.47
Rot. Bonds4

About 4-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]benzaldehyde

4-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]benzaldehyde (PubChem CID 87628098) has the molecular formula C25H18N4O and a molecular weight of 390.45 g/mol. Its IUPAC name is 4-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]benzaldehyde.

Molecular Properties

Compound Name4-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]benzaldehyde
PubChem CID87628098
Molecular FormulaC25H18N4O
Molecular Weight390.45 g/mol
Exact Mass390.15
IUPAC Name4-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]benzaldehyde
SMILESCc1cccc(-c2cc(-c3cncc(-c4ccc(C=O)cc4)c3)c3cc[nH]c3n2)n1
InChIInChI=1S/C25H18N4O/c1-16-3-2-4-23(28-16)24-12-22(21-9-10-27-25(21)29-24)20-11-19(13-26-14-20)18-7-5-17(15-30)6-8-18/h2-15H,1H3,(H,27,29)
InChIKeyUCDPBUIQCNJLSX-UHFFFAOYSA-N
XLogP5.47
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.45
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]benzaldehyde?
The IUPAC name of 4-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]benzaldehyde (CID 87628098) is 4-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]benzaldehyde.
What is the SMILES notation for 4-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]benzaldehyde?
The canonical SMILES for 4-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]benzaldehyde is Cc1cccc(-c2cc(-c3cncc(-c4ccc(C=O)cc4)c3)c3cc[nH]c3n2)n1.
What is the InChIKey of 4-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]benzaldehyde?
The InChIKey is UCDPBUIQCNJLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O/c1-16-3-2-4-23(28-16)24-12-22(21-9-10-27-25(21)29-24)20-11-19(13-26-14-20)18-7-5-17(15-30)6-8-18/h2-15H,1H3,(H,27,29).
What are the key properties of 4-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]benzaldehyde?
4-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]benzaldehyde has a molecular weight of 390.45 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]benzaldehyde is sourced from PubChem (CID 87628098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).