2-[2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]isoindole-1,3-dione

C29H25FN4O5S — CID 118897228

About 2-[2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]isoindole-1,3-dione

2-[2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]isoindole-1,3-dione (PubChem CID 118897228) has the molecular formula C29H25FN4O5S and a molecular weight of 560.61 g/mol. Its IUPAC name is 2-[2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]isoindole-1,3-dione
• PubChem CID: 118897228
• Molecular Formula: C29H25FN4O5S
• Molecular Weight: 560.61 g/mol
• Exact Mass: 560.15
• IUPAC Name: 2-[2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]isoindole-1,3-dione
• SMILES: COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(S(=O)(=O)CCN4C(=O)c5ccccc5C4=O)CC3)cc12
• InChI: InChI=1S/C29H25FN4O5S/c1-39-26-7-6-19(30)16-23(26)20-8-11-31-27-24(20)17-25(32-27)18-9-12-33(13-10-18)40(37,38)15-14-34-28(35)21-4-2-3-5-22(21)29(34)36/h2-9,11,16-17H,10,12-15H2,1H3,(H,31,32)
• InChIKey: OBCJRTIQQGVCPF-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 112.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.61
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]isoindole-1,3-dione?

The IUPAC name of 2-[2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]isoindole-1,3-dione (CID 118897228) is 2-[2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]isoindole-1,3-dione?

The canonical SMILES for 2-[2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]isoindole-1,3-dione is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(S(=O)(=O)CCN4C(=O)c5ccccc5C4=O)CC3)cc12.

What is the InChIKey of 2-[2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]isoindole-1,3-dione?

The InChIKey is OBCJRTIQQGVCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O5S/c1-39-26-7-6-19(30)16-23(26)20-8-11-31-27-24(20)17-25(32-27)18-9-12-33(13-10-18)40(37,38)15-14-34-28(35)21-4-2-3-5-22(21)29(34)36/h2-9,11,16-17H,10,12-15H2,1H3,(H,31,32).

What are the key properties of 2-[2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]isoindole-1,3-dione?

2-[2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]isoindole-1,3-dione has a molecular weight of 560.61 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 118897228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).