2-[4-[2-(6-methoxy-3-pyridinyl)phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylacetaldehyde

C25H25N5O2 — CID 87068206

IUPAC2-[4-[2-(6-methoxy-3-pyridinyl)phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylacetaldehyde
SMILESCOc1ccc(-c2ccccc2N2CCN(C(C=O)n3ccc4cccnc43)CC2)cn1
InChIInChI=1S/C25H25N5O2/c1-32-23-9-8-20(17-27-23)21-6-2-3-7-22(21)28-13-15-29(16-14-28)24(18-31)30-12-10-19-5-4-11-26-25(19)30/h2-12,17-18,24H,13-16H2,1H3
InChIKeyHEKDORDJZDZDFT-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.63
Rot. Bonds6

About 2-[4-[2-(6-methoxy-3-pyridinyl)phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylacetaldehyde

2-[4-[2-(6-methoxy-3-pyridinyl)phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylacetaldehyde (PubChem CID 87068206) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-[4-[2-(6-methoxy-3-pyridinyl)phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylacetaldehyde.

Molecular Properties

Compound Name2-[4-[2-(6-methoxy-3-pyridinyl)phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylacetaldehyde
PubChem CID87068206
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name2-[4-[2-(6-methoxy-3-pyridinyl)phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylacetaldehyde
SMILESCOc1ccc(-c2ccccc2N2CCN(C(C=O)n3ccc4cccnc43)CC2)cn1
InChIInChI=1S/C25H25N5O2/c1-32-23-9-8-20(17-27-23)21-6-2-3-7-22(21)28-13-15-29(16-14-28)24(18-31)30-12-10-19-5-4-11-26-25(19)30/h2-12,17-18,24H,13-16H2,1H3
InChIKeyHEKDORDJZDZDFT-UHFFFAOYSA-N
XLogP3.63
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(6-methoxy-3-pyridinyl)phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylacetaldehyde?
The IUPAC name of 2-[4-[2-(6-methoxy-3-pyridinyl)phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylacetaldehyde (CID 87068206) is 2-[4-[2-(6-methoxy-3-pyridinyl)phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylacetaldehyde.
What is the SMILES notation for 2-[4-[2-(6-methoxy-3-pyridinyl)phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylacetaldehyde?
The canonical SMILES for 2-[4-[2-(6-methoxy-3-pyridinyl)phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylacetaldehyde is COc1ccc(-c2ccccc2N2CCN(C(C=O)n3ccc4cccnc43)CC2)cn1.
What is the InChIKey of 2-[4-[2-(6-methoxy-3-pyridinyl)phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylacetaldehyde?
The InChIKey is HEKDORDJZDZDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-32-23-9-8-20(17-27-23)21-6-2-3-7-22(21)28-13-15-29(16-14-28)24(18-31)30-12-10-19-5-4-11-26-25(19)30/h2-12,17-18,24H,13-16H2,1H3.
What are the key properties of 2-[4-[2-(6-methoxy-3-pyridinyl)phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylacetaldehyde?
2-[4-[2-(6-methoxy-3-pyridinyl)phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylacetaldehyde has a molecular weight of 427.51 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(6-methoxy-3-pyridinyl)phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylacetaldehyde is sourced from PubChem (CID 87068206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).