1-[(3-chlorophenyl)methyl]-4-[5-(5-chlorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one

C23H15Cl2N3OS — CID 129135196

About 1-[(3-chlorophenyl)methyl]-4-[5-(5-chlorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one

1-[(3-chlorophenyl)methyl]-4-[5-(5-chlorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one (PubChem CID 129135196) has the molecular formula C23H15Cl2N3OS and a molecular weight of 452.37 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-4-[5-(5-chlorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one.

Molecular Properties

• Compound Name: 1-[(3-chlorophenyl)methyl]-4-[5-(5-chlorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
• PubChem CID: 129135196
• Molecular Formula: C23H15Cl2N3OS
• Molecular Weight: 452.37 g/mol
• Exact Mass: 451.03
• IUPAC Name: 1-[(3-chlorophenyl)methyl]-4-[5-(5-chlorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
• SMILES: O=c1cc(-c2c[nH]c3ncc(-c4ccc(Cl)s4)cc23)ccn1Cc1cccc(Cl)c1
• InChI: InChI=1S/C23H15Cl2N3OS/c24-17-3-1-2-14(8-17)13-28-7-6-15(10-22(28)29)19-12-27-23-18(19)9-16(11-26-23)20-4-5-21(25)30-20/h1-12H,13H2,(H,26,27)
• InChIKey: OIFUBRLTEDUXQP-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 50.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.37
LogP ≤ 5	6.48
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-chlorophenyl)methyl]-4-[5-(5-chlorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?

The IUPAC name of 1-[(3-chlorophenyl)methyl]-4-[5-(5-chlorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one (CID 129135196) is 1-[(3-chlorophenyl)methyl]-4-[5-(5-chlorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one.

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

The canonical SMILES for 1-[(3-chlorophenyl)methyl]-4-[5-(5-chlorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one is O=c1cc(-c2c[nH]c3ncc(-c4ccc(Cl)s4)cc23)ccn1Cc1cccc(Cl)c1.

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

The InChIKey is OIFUBRLTEDUXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2N3OS/c24-17-3-1-2-14(8-17)13-28-7-6-15(10-22(28)29)19-12-27-23-18(19)9-16(11-26-23)20-4-5-21(25)30-20/h1-12H,13H2,(H,26,27).

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

1-[(3-chlorophenyl)methyl]-4-[5-(5-chlorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one has a molecular weight of 452.37 g/mol, XLogP of 6.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-chlorophenyl)methyl]-4-[5-(5-chlorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one is sourced from PubChem (CID 129135196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).