3-[5-(1-benzyl-4-phosphanylpiperidin-4-yl)-2-oxobenzo[cd]indol-1-yl]-1-iodopiperidine-2,6-dione

C28H27IN3O3P — CID 170340448

About 3-[5-(1-benzyl-4-phosphanylpiperidin-4-yl)-2-oxobenzo[cd]indol-1-yl]-1-iodopiperidine-2,6-dione

3-[5-(1-benzyl-4-phosphanylpiperidin-4-yl)-2-oxobenzo[cd]indol-1-yl]-1-iodopiperidine-2,6-dione (PubChem CID 170340448) has the molecular formula C28H27IN3O3P and a molecular weight of 611.42 g/mol. Its IUPAC name is 3-[5-(1-benzyl-4-phosphanylpiperidin-4-yl)-2-oxobenzo[cd]indol-1-yl]-1-iodopiperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-(1-benzyl-4-phosphanylpiperidin-4-yl)-2-oxobenzo[cd]indol-1-yl]-1-iodopiperidine-2,6-dione
• PubChem CID: 170340448
• Molecular Formula: C28H27IN3O3P
• Molecular Weight: 611.42 g/mol
• Exact Mass: 611.08
• IUPAC Name: 3-[5-(1-benzyl-4-phosphanylpiperidin-4-yl)-2-oxobenzo[cd]indol-1-yl]-1-iodopiperidine-2,6-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(C4(P)CCN(Cc5ccccc5)CC4)c4cccc2c34)C(=O)N1I
• InChI: InChI=1S/C28H27IN3O3P/c29-32-24(33)12-11-23(27(32)35)31-22-8-4-7-19-21(10-9-20(25(19)22)26(31)34)28(36)13-15-30(16-14-28)17-18-5-2-1-3-6-18/h1-10,23H,11-17,36H2
• InChIKey: OURFCDZASDZFHP-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 60.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.42
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-benzyl-4-phosphanylpiperidin-4-yl)-2-oxobenzo[cd]indol-1-yl]-1-iodopiperidine-2,6-dione?

The IUPAC name of 3-[5-(1-benzyl-4-phosphanylpiperidin-4-yl)-2-oxobenzo[cd]indol-1-yl]-1-iodopiperidine-2,6-dione (CID 170340448) is 3-[5-(1-benzyl-4-phosphanylpiperidin-4-yl)-2-oxobenzo[cd]indol-1-yl]-1-iodopiperidine-2,6-dione.

What is the SMILES notation for 3-[5-(1-benzyl-4-phosphanylpiperidin-4-yl)-2-oxobenzo[cd]indol-1-yl]-1-iodopiperidine-2,6-dione?

The canonical SMILES for 3-[5-(1-benzyl-4-phosphanylpiperidin-4-yl)-2-oxobenzo[cd]indol-1-yl]-1-iodopiperidine-2,6-dione is O=C1CCC(N2C(=O)c3ccc(C4(P)CCN(Cc5ccccc5)CC4)c4cccc2c34)C(=O)N1I.

What is the InChIKey of 3-[5-(1-benzyl-4-phosphanylpiperidin-4-yl)-2-oxobenzo[cd]indol-1-yl]-1-iodopiperidine-2,6-dione?

The InChIKey is OURFCDZASDZFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27IN3O3P/c29-32-24(33)12-11-23(27(32)35)31-22-8-4-7-19-21(10-9-20(25(19)22)26(31)34)28(36)13-15-30(16-14-28)17-18-5-2-1-3-6-18/h1-10,23H,11-17,36H2.

What are the key properties of 3-[5-(1-benzyl-4-phosphanylpiperidin-4-yl)-2-oxobenzo[cd]indol-1-yl]-1-iodopiperidine-2,6-dione?

3-[5-(1-benzyl-4-phosphanylpiperidin-4-yl)-2-oxobenzo[cd]indol-1-yl]-1-iodopiperidine-2,6-dione has a molecular weight of 611.42 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(1-benzyl-4-phosphanylpiperidin-4-yl)-2-oxobenzo[cd]indol-1-yl]-1-iodopiperidine-2,6-dione is sourced from PubChem (CID 170340448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).