1-[(3,4-dichlorophenyl)methyl]-4-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one

C24H19Cl2N3O2 — CID 135332395

About 1-[(3,4-dichlorophenyl)methyl]-4-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one

1-[(3,4-dichlorophenyl)methyl]-4-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one (PubChem CID 135332395) has the molecular formula C24H19Cl2N3O2 and a molecular weight of 452.34 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-4-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one.

Molecular Properties

• Compound Name: 1-[(3,4-dichlorophenyl)methyl]-4-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
• PubChem CID: 135332395
• Molecular Formula: C24H19Cl2N3O2
• Molecular Weight: 452.34 g/mol
• Exact Mass: 451.09
• IUPAC Name: 1-[(3,4-dichlorophenyl)methyl]-4-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
• SMILES: O=c1cc(-c2c[nH]c3ncc(C4=CCOCC4)cc23)ccn1Cc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C24H19Cl2N3O2/c25-21-2-1-15(9-22(21)26)14-29-6-3-17(11-23(29)30)20-13-28-24-19(20)10-18(12-27-24)16-4-7-31-8-5-16/h1-4,6,9-13H,5,7-8,14H2,(H,27,28)
• InChIKey: KNFULPALPANBKA-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 59.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.34
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-4-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?

The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-4-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one (CID 135332395) is 1-[(3,4-dichlorophenyl)methyl]-4-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one.

What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-4-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?

The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-4-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one is O=c1cc(-c2c[nH]c3ncc(C4=CCOCC4)cc23)ccn1Cc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-4-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?

The InChIKey is KNFULPALPANBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N3O2/c25-21-2-1-15(9-22(21)26)14-29-6-3-17(11-23(29)30)20-13-28-24-19(20)10-18(12-27-24)16-4-7-31-8-5-16/h1-4,6,9-13H,5,7-8,14H2,(H,27,28).

What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-4-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?

1-[(3,4-dichlorophenyl)methyl]-4-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one has a molecular weight of 452.34 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-dichlorophenyl)methyl]-4-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one is sourced from PubChem (CID 135332395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).