3-[6-(1-benzylpyrrolo[3,2-c]pyridin-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C27H22N4O3 — CID 166174036

About 3-[6-(1-benzylpyrrolo[3,2-c]pyridin-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-(1-benzylpyrrolo[3,2-c]pyridin-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166174036) has the molecular formula C27H22N4O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is 3-[6-(1-benzylpyrrolo[3,2-c]pyridin-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-(1-benzylpyrrolo[3,2-c]pyridin-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166174036
• Molecular Formula: C27H22N4O3
• Molecular Weight: 450.50 g/mol
• Exact Mass: 450.17
• IUPAC Name: 3-[6-(1-benzylpyrrolo[3,2-c]pyridin-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(-c4nccc5c4ccn5Cc4ccccc4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C27H22N4O3/c32-24-9-8-23(26(33)29-24)31-16-19-14-18(6-7-20(19)27(31)34)25-21-11-13-30(22(21)10-12-28-25)15-17-4-2-1-3-5-17/h1-7,10-14,23H,8-9,15-16H2,(H,29,32,33)
• InChIKey: PWSIUKOCOPKEDS-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.50
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1-benzylpyrrolo[3,2-c]pyridin-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-(1-benzylpyrrolo[3,2-c]pyridin-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166174036) is 3-[6-(1-benzylpyrrolo[3,2-c]pyridin-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-(1-benzylpyrrolo[3,2-c]pyridin-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-(1-benzylpyrrolo[3,2-c]pyridin-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(-c4nccc5c4ccn5Cc4ccccc4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-(1-benzylpyrrolo[3,2-c]pyridin-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is PWSIUKOCOPKEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3/c32-24-9-8-23(26(33)29-24)31-16-19-14-18(6-7-20(19)27(31)34)25-21-11-13-30(22(21)10-12-28-25)15-17-4-2-1-3-5-17/h1-7,10-14,23H,8-9,15-16H2,(H,29,32,33).

What are the key properties of 3-[6-(1-benzylpyrrolo[3,2-c]pyridin-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-(1-benzylpyrrolo[3,2-c]pyridin-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 450.50 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(1-benzylpyrrolo[3,2-c]pyridin-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166174036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).