(2,5-dioxopyrrolidin-1-yl) 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperazin-2-yl]-2-methylbenzoate

C28H32N4O5 — CID 176667567

About (2,5-dioxopyrrolidin-1-yl) 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperazin-2-yl]-2-methylbenzoate

(2,5-dioxopyrrolidin-1-yl) 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperazin-2-yl]-2-methylbenzoate (PubChem CID 176667567) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperazin-2-yl]-2-methylbenzoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperazin-2-yl]-2-methylbenzoate
• PubChem CID: 176667567
• Molecular Formula: C28H32N4O5
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.24
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperazin-2-yl]-2-methylbenzoate
• SMILES: COc1cc(C)c2[nH]ccc2c1CN1CCN(C)CC1c1ccc(C(=O)ON2C(=O)CCC2=O)c(C)c1
• InChI: InChI=1S/C28H32N4O5/c1-17-13-19(5-6-20(17)28(35)37-32-25(33)7-8-26(32)34)23-16-30(3)11-12-31(23)15-22-21-9-10-29-27(21)18(2)14-24(22)36-4/h5-6,9-10,13-14,23,29H,7-8,11-12,15-16H2,1-4H3
• InChIKey: BXZVJDIQXPOSLK-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 95.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperazin-2-yl]-2-methylbenzoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperazin-2-yl]-2-methylbenzoate (CID 176667567) is (2,5-dioxopyrrolidin-1-yl) 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperazin-2-yl]-2-methylbenzoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperazin-2-yl]-2-methylbenzoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperazin-2-yl]-2-methylbenzoate is COc1cc(C)c2[nH]ccc2c1CN1CCN(C)CC1c1ccc(C(=O)ON2C(=O)CCC2=O)c(C)c1.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperazin-2-yl]-2-methylbenzoate?

The InChIKey is BXZVJDIQXPOSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-17-13-19(5-6-20(17)28(35)37-32-25(33)7-8-26(32)34)23-16-30(3)11-12-31(23)15-22-21-9-10-29-27(21)18(2)14-24(22)36-4/h5-6,9-10,13-14,23,29H,7-8,11-12,15-16H2,1-4H3.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperazin-2-yl]-2-methylbenzoate?

(2,5-dioxopyrrolidin-1-yl) 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperazin-2-yl]-2-methylbenzoate has a molecular weight of 504.59 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperazin-2-yl]-2-methylbenzoate is sourced from PubChem (CID 176667567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).