1-[(6-chloro-3-pyridinyl)methyl]-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one

C27H21ClN4O2 — CID 58499260

About 1-[(6-chloro-3-pyridinyl)methyl]-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one

1-[(6-chloro-3-pyridinyl)methyl]-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one (PubChem CID 58499260) has the molecular formula C27H21ClN4O2 and a molecular weight of 468.94 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one.

Molecular Properties

• Compound Name: 1-[(6-chloro-3-pyridinyl)methyl]-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one
• PubChem CID: 58499260
• Molecular Formula: C27H21ClN4O2
• Molecular Weight: 468.94 g/mol
• Exact Mass: 468.14
• IUPAC Name: 1-[(6-chloro-3-pyridinyl)methyl]-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one
• SMILES: O=C(CCc1cccc(-c2c[nH]c3ncccc23)c1)c1cccn(Cc2ccc(Cl)nc2)c1=O
• InChI: InChI=1S/C27H21ClN4O2/c28-25-11-9-19(15-30-25)17-32-13-3-7-22(27(32)34)24(33)10-8-18-4-1-5-20(14-18)23-16-31-26-21(23)6-2-12-29-26/h1-7,9,11-16H,8,10,17H2,(H,29,31)
• InChIKey: XATMEFCSGKYLRJ-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.94
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one?

The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one (CID 58499260) is 1-[(6-chloro-3-pyridinyl)methyl]-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one.

What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one?

The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one is O=C(CCc1cccc(-c2c[nH]c3ncccc23)c1)c1cccn(Cc2ccc(Cl)nc2)c1=O.

What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one?

The InChIKey is XATMEFCSGKYLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4O2/c28-25-11-9-19(15-30-25)17-32-13-3-7-22(27(32)34)24(33)10-8-18-4-1-5-20(14-18)23-16-31-26-21(23)6-2-12-29-26/h1-7,9,11-16H,8,10,17H2,(H,29,31).

What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one?

1-[(6-chloro-3-pyridinyl)methyl]-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one has a molecular weight of 468.94 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6-chloro-3-pyridinyl)methyl]-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one is sourced from PubChem (CID 58499260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).