1-[(2R)-4-benzoyl-2-iodopiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione

C21H19IN4O4 — CID 67121967

About 1-[(2R)-4-benzoyl-2-iodopiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione

1-[(2R)-4-benzoyl-2-iodopiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione (PubChem CID 67121967) has the molecular formula C21H19IN4O4 and a molecular weight of 518.31 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-iodopiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[(2R)-4-benzoyl-2-iodopiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
• PubChem CID: 67121967
• Molecular Formula: C21H19IN4O4
• Molecular Weight: 518.31 g/mol
• Exact Mass: 518.05
• IUPAC Name: 1-[(2R)-4-benzoyl-2-iodopiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
• SMILES: COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3I)c12
• InChI: InChI=1S/C21H19IN4O4/c1-30-15-7-8-23-19-17(15)14(11-24-19)18(27)21(29)26-10-9-25(12-16(26)22)20(28)13-5-3-2-4-6-13/h2-8,11,16H,9-10,12H2,1H3,(H,23,24)/t16-/m0/s1
• InChIKey: VZKKDPXQOXZUAS-INIZCTEOSA-N
• XLogP: 2.50
• TPSA: 95.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.31
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-benzoyl-2-iodopiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione?

The IUPAC name of 1-[(2R)-4-benzoyl-2-iodopiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione (CID 67121967) is 1-[(2R)-4-benzoyl-2-iodopiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione.

What is the SMILES notation for 1-[(2R)-4-benzoyl-2-iodopiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione?

The canonical SMILES for 1-[(2R)-4-benzoyl-2-iodopiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione is COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3I)c12.

What is the InChIKey of 1-[(2R)-4-benzoyl-2-iodopiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione?

The InChIKey is VZKKDPXQOXZUAS-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19IN4O4/c1-30-15-7-8-23-19-17(15)14(11-24-19)18(27)21(29)26-10-9-25(12-16(26)22)20(28)13-5-3-2-4-6-13/h2-8,11,16H,9-10,12H2,1H3,(H,23,24)/t16-/m0/s1.

What are the key properties of 1-[(2R)-4-benzoyl-2-iodopiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione?

1-[(2R)-4-benzoyl-2-iodopiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione has a molecular weight of 518.31 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-benzoyl-2-iodopiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione is sourced from PubChem (CID 67121967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).