3-[5-fluoro-7-[4-(1-methylindole-5-carbonyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C27H26FN5O4 — CID 169310294

About 3-[5-fluoro-7-[4-(1-methylindole-5-carbonyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-fluoro-7-[4-(1-methylindole-5-carbonyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169310294) has the molecular formula C27H26FN5O4 and a molecular weight of 503.53 g/mol. Its IUPAC name is 3-[5-fluoro-7-[4-(1-methylindole-5-carbonyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-fluoro-7-[4-(1-methylindole-5-carbonyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169310294
• Molecular Formula: C27H26FN5O4
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.20
• IUPAC Name: 3-[5-fluoro-7-[4-(1-methylindole-5-carbonyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cn1ccc2cc(C(=O)N3CCN(c4cc(F)cc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)ccc21
• InChI: InChI=1S/C27H26FN5O4/c1-30-7-6-16-12-17(2-3-21(16)30)26(36)32-10-8-31(9-11-32)23-14-18(28)13-19-20(23)15-33(27(19)37)22-4-5-24(34)29-25(22)35/h2-3,6-7,12-14,22H,4-5,8-11,15H2,1H3,(H,29,34,35)
• InChIKey: JEXCHKDVIQCYSA-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 94.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	2.04
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 3-[5-fluoro-7-[4-(1-methylindole-5-carbonyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-fluoro-7-[4-(1-methylindole-5-carbonyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169310294) is 3-[5-fluoro-7-[4-(1-methylindole-5-carbonyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-fluoro-7-[4-(1-methylindole-5-carbonyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-fluoro-7-[4-(1-methylindole-5-carbonyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cn1ccc2cc(C(=O)N3CCN(c4cc(F)cc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)ccc21.

What is the InChIKey of 3-[5-fluoro-7-[4-(1-methylindole-5-carbonyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is JEXCHKDVIQCYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O4/c1-30-7-6-16-12-17(2-3-21(16)30)26(36)32-10-8-31(9-11-32)23-14-18(28)13-19-20(23)15-33(27(19)37)22-4-5-24(34)29-25(22)35/h2-3,6-7,12-14,22H,4-5,8-11,15H2,1H3,(H,29,34,35).

What are the key properties of 3-[5-fluoro-7-[4-(1-methylindole-5-carbonyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-fluoro-7-[4-(1-methylindole-5-carbonyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 503.53 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-fluoro-7-[4-(1-methylindole-5-carbonyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169310294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).