4-[4-(4-chlorophenyl)-4-(3-oxo-1H-isoindole-2-carbonyl)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

C28H23ClN4O4 — CID 66873170

About 4-[4-(4-chlorophenyl)-4-(3-oxo-1H-isoindole-2-carbonyl)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

4-[4-(4-chlorophenyl)-4-(3-oxo-1H-isoindole-2-carbonyl)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 66873170) has the molecular formula C28H23ClN4O4 and a molecular weight of 514.97 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-4-(3-oxo-1H-isoindole-2-carbonyl)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-(4-chlorophenyl)-4-(3-oxo-1H-isoindole-2-carbonyl)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
• PubChem CID: 66873170
• Molecular Formula: C28H23ClN4O4
• Molecular Weight: 514.97 g/mol
• Exact Mass: 514.14
• IUPAC Name: 4-[4-(4-chlorophenyl)-4-(3-oxo-1H-isoindole-2-carbonyl)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
• SMILES: O=C(O)c1cnc2[nH]ccc2c1N1CCC(C(=O)N2Cc3ccccc3C2=O)(c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C28H23ClN4O4/c29-19-7-5-18(6-8-19)28(27(37)33-16-17-3-1-2-4-20(17)25(33)34)10-13-32(14-11-28)23-21-9-12-30-24(21)31-15-22(23)26(35)36/h1-9,12,15H,10-11,13-14,16H2,(H,30,31)(H,35,36)
• InChIKey: QMUURIPSPGXWBB-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 106.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.97
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
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 4-[4-(4-chlorophenyl)-4-(3-oxo-1H-isoindole-2-carbonyl)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?

The IUPAC name of 4-[4-(4-chlorophenyl)-4-(3-oxo-1H-isoindole-2-carbonyl)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 66873170) is 4-[4-(4-chlorophenyl)-4-(3-oxo-1H-isoindole-2-carbonyl)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.

What is the SMILES notation for 4-[4-(4-chlorophenyl)-4-(3-oxo-1H-isoindole-2-carbonyl)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?

The canonical SMILES for 4-[4-(4-chlorophenyl)-4-(3-oxo-1H-isoindole-2-carbonyl)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is O=C(O)c1cnc2[nH]ccc2c1N1CCC(C(=O)N2Cc3ccccc3C2=O)(c2ccc(Cl)cc2)CC1.

What is the InChIKey of 4-[4-(4-chlorophenyl)-4-(3-oxo-1H-isoindole-2-carbonyl)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?

The InChIKey is QMUURIPSPGXWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN4O4/c29-19-7-5-18(6-8-19)28(27(37)33-16-17-3-1-2-4-20(17)25(33)34)10-13-32(14-11-28)23-21-9-12-30-24(21)31-15-22(23)26(35)36/h1-9,12,15H,10-11,13-14,16H2,(H,30,31)(H,35,36).

What are the key properties of 4-[4-(4-chlorophenyl)-4-(3-oxo-1H-isoindole-2-carbonyl)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?

4-[4-(4-chlorophenyl)-4-(3-oxo-1H-isoindole-2-carbonyl)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 514.97 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-chlorophenyl)-4-(3-oxo-1H-isoindole-2-carbonyl)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 66873170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).