1-benzyl-6-chloropyrrolo[2,3-b]pyridine-4-carbaldehyde

C15H11ClN2O — CID 169206631

IUPAC1-benzyl-6-chloropyrrolo[2,3-b]pyridine-4-carbaldehyde
SMILESO=Cc1cc(Cl)nc2c1ccn2Cc1ccccc1
InChIInChI=1S/C15H11ClN2O/c16-14-8-12(10-19)13-6-7-18(15(13)17-14)9-11-4-2-1-3-5-11/h1-8,10H,9H2
InChIKeyWNAKQPNOXVCCSA-UHFFFAOYSA-N
MW270.72 g/mol
LogP3.55
Rot. Bonds3

About 1-benzyl-6-chloropyrrolo[2,3-b]pyridine-4-carbaldehyde

1-benzyl-6-chloropyrrolo[2,3-b]pyridine-4-carbaldehyde (PubChem CID 169206631) has the molecular formula C15H11ClN2O and a molecular weight of 270.72 g/mol. Its IUPAC name is 1-benzyl-6-chloropyrrolo[2,3-b]pyridine-4-carbaldehyde.

Molecular Properties

Compound Name1-benzyl-6-chloropyrrolo[2,3-b]pyridine-4-carbaldehyde
PubChem CID169206631
Molecular FormulaC15H11ClN2O
Molecular Weight270.72 g/mol
Exact Mass270.06
IUPAC Name1-benzyl-6-chloropyrrolo[2,3-b]pyridine-4-carbaldehyde
SMILESO=Cc1cc(Cl)nc2c1ccn2Cc1ccccc1
InChIInChI=1S/C15H11ClN2O/c16-14-8-12(10-19)13-6-7-18(15(13)17-14)9-11-4-2-1-3-5-11/h1-8,10H,9H2
InChIKeyWNAKQPNOXVCCSA-UHFFFAOYSA-N
XLogP3.55
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-chloropyrrolo[2,3-b]pyridine-4-carbaldehyde?
The IUPAC name of 1-benzyl-6-chloropyrrolo[2,3-b]pyridine-4-carbaldehyde (CID 169206631) is 1-benzyl-6-chloropyrrolo[2,3-b]pyridine-4-carbaldehyde.
What is the SMILES notation for 1-benzyl-6-chloropyrrolo[2,3-b]pyridine-4-carbaldehyde?
The canonical SMILES for 1-benzyl-6-chloropyrrolo[2,3-b]pyridine-4-carbaldehyde is O=Cc1cc(Cl)nc2c1ccn2Cc1ccccc1.
What is the InChIKey of 1-benzyl-6-chloropyrrolo[2,3-b]pyridine-4-carbaldehyde?
The InChIKey is WNAKQPNOXVCCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O/c16-14-8-12(10-19)13-6-7-18(15(13)17-14)9-11-4-2-1-3-5-11/h1-8,10H,9H2.
What are the key properties of 1-benzyl-6-chloropyrrolo[2,3-b]pyridine-4-carbaldehyde?
1-benzyl-6-chloropyrrolo[2,3-b]pyridine-4-carbaldehyde has a molecular weight of 270.72 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-chloropyrrolo[2,3-b]pyridine-4-carbaldehyde is sourced from PubChem (CID 169206631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).