6-[2-chloro-3-[2-chloro-3-(5-ethenyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-1-methylpyrrolo[3,2-b]pyridine-3-carbaldehyde

C29H21Cl2N3O2 — CID 168723292

About 6-[2-chloro-3-[2-chloro-3-(5-ethenyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-1-methylpyrrolo[3,2-b]pyridine-3-carbaldehyde

6-[2-chloro-3-[2-chloro-3-(5-ethenyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-1-methylpyrrolo[3,2-b]pyridine-3-carbaldehyde (PubChem CID 168723292) has the molecular formula C29H21Cl2N3O2 and a molecular weight of 514.41 g/mol. Its IUPAC name is 6-[2-chloro-3-[2-chloro-3-(5-ethenyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-1-methylpyrrolo[3,2-b]pyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 6-[2-chloro-3-[2-chloro-3-(5-ethenyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-1-methylpyrrolo[3,2-b]pyridine-3-carbaldehyde
• PubChem CID: 168723292
• Molecular Formula: C29H21Cl2N3O2
• Molecular Weight: 514.41 g/mol
• Exact Mass: 513.10
• IUPAC Name: 6-[2-chloro-3-[2-chloro-3-(5-ethenyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-1-methylpyrrolo[3,2-b]pyridine-3-carbaldehyde
• SMILES: C=Cc1ccc(-c2cccc(-c3cccc(-c4cnc5c(C=O)cn(C)c5c4)c3Cl)c2Cl)nc1OC
• InChI: InChI=1S/C29H21Cl2N3O2/c1-4-17-11-12-24(33-29(17)36-3)23-10-6-9-22(27(23)31)21-8-5-7-20(26(21)30)18-13-25-28(32-14-18)19(16-35)15-34(25)2/h4-16H,1H2,2-3H3
• InChIKey: SHCZEQKHZFLGPE-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 57.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.41
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-3-[2-chloro-3-(5-ethenyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-1-methylpyrrolo[3,2-b]pyridine-3-carbaldehyde?

The IUPAC name of 6-[2-chloro-3-[2-chloro-3-(5-ethenyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-1-methylpyrrolo[3,2-b]pyridine-3-carbaldehyde (CID 168723292) is 6-[2-chloro-3-[2-chloro-3-(5-ethenyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-1-methylpyrrolo[3,2-b]pyridine-3-carbaldehyde.

What is the SMILES notation for 6-[2-chloro-3-[2-chloro-3-(5-ethenyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-1-methylpyrrolo[3,2-b]pyridine-3-carbaldehyde?

The canonical SMILES for 6-[2-chloro-3-[2-chloro-3-(5-ethenyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-1-methylpyrrolo[3,2-b]pyridine-3-carbaldehyde is C=Cc1ccc(-c2cccc(-c3cccc(-c4cnc5c(C=O)cn(C)c5c4)c3Cl)c2Cl)nc1OC.

What is the InChIKey of 6-[2-chloro-3-[2-chloro-3-(5-ethenyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-1-methylpyrrolo[3,2-b]pyridine-3-carbaldehyde?

The InChIKey is SHCZEQKHZFLGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl2N3O2/c1-4-17-11-12-24(33-29(17)36-3)23-10-6-9-22(27(23)31)21-8-5-7-20(26(21)30)18-13-25-28(32-14-18)19(16-35)15-34(25)2/h4-16H,1H2,2-3H3.

What are the key properties of 6-[2-chloro-3-[2-chloro-3-(5-ethenyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-1-methylpyrrolo[3,2-b]pyridine-3-carbaldehyde?

6-[2-chloro-3-[2-chloro-3-(5-ethenyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-1-methylpyrrolo[3,2-b]pyridine-3-carbaldehyde has a molecular weight of 514.41 g/mol, XLogP of 7.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-chloro-3-[2-chloro-3-(5-ethenyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-1-methylpyrrolo[3,2-b]pyridine-3-carbaldehyde is sourced from PubChem (CID 168723292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).