1-(3,4-dichlorophenyl)-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethanone

C21H15Cl2N3O — CID 58442266

About 1-(3,4-dichlorophenyl)-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethanone

1-(3,4-dichlorophenyl)-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethanone (PubChem CID 58442266) has the molecular formula C21H15Cl2N3O and a molecular weight of 396.28 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-(3,4-dichlorophenyl)-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethanone
• PubChem CID: 58442266
• Molecular Formula: C21H15Cl2N3O
• Molecular Weight: 396.28 g/mol
• Exact Mass: 395.06
• IUPAC Name: 1-(3,4-dichlorophenyl)-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethanone
• SMILES: O=C(Cc1ccc(Cc2c[nH]c3ncccc23)cn1)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C21H15Cl2N3O/c22-18-6-4-14(9-19(18)23)20(27)10-16-5-3-13(11-25-16)8-15-12-26-21-17(15)2-1-7-24-21/h1-7,9,11-12H,8,10H2,(H,24,26)
• InChIKey: TUPAGJPBQQSXGG-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.28
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethanone?

The IUPAC name of 1-(3,4-dichlorophenyl)-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethanone (CID 58442266) is 1-(3,4-dichlorophenyl)-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethanone.

What is the SMILES notation for 1-(3,4-dichlorophenyl)-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethanone?

The canonical SMILES for 1-(3,4-dichlorophenyl)-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethanone is O=C(Cc1ccc(Cc2c[nH]c3ncccc23)cn1)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 1-(3,4-dichlorophenyl)-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethanone?

The InChIKey is TUPAGJPBQQSXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O/c22-18-6-4-14(9-19(18)23)20(27)10-16-5-3-13(11-25-16)8-15-12-26-21-17(15)2-1-7-24-21/h1-7,9,11-12H,8,10H2,(H,24,26).

What are the key properties of 1-(3,4-dichlorophenyl)-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethanone?

1-(3,4-dichlorophenyl)-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethanone has a molecular weight of 396.28 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dichlorophenyl)-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 58442266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).