2-[5-[(5-methoxy-1H-indol-3-yl)methyl]-2,4-dioxo-3-[3-(4-phenylpiperidin-1-yl)propyl]imidazolidin-1-yl]oxy-2-oxoacetic acid

C29H32N4O7 — CID 70625053

About 2-[5-[(5-methoxy-1H-indol-3-yl)methyl]-2,4-dioxo-3-[3-(4-phenylpiperidin-1-yl)propyl]imidazolidin-1-yl]oxy-2-oxoacetic acid

2-[5-[(5-methoxy-1H-indol-3-yl)methyl]-2,4-dioxo-3-[3-(4-phenylpiperidin-1-yl)propyl]imidazolidin-1-yl]oxy-2-oxoacetic acid (PubChem CID 70625053) has the molecular formula C29H32N4O7 and a molecular weight of 548.60 g/mol. Its IUPAC name is 2-[5-[(5-methoxy-1H-indol-3-yl)methyl]-2,4-dioxo-3-[3-(4-phenylpiperidin-1-yl)propyl]imidazolidin-1-yl]oxy-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[5-[(5-methoxy-1H-indol-3-yl)methyl]-2,4-dioxo-3-[3-(4-phenylpiperidin-1-yl)propyl]imidazolidin-1-yl]oxy-2-oxoacetic acid
• PubChem CID: 70625053
• Molecular Formula: C29H32N4O7
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.23
• IUPAC Name: 2-[5-[(5-methoxy-1H-indol-3-yl)methyl]-2,4-dioxo-3-[3-(4-phenylpiperidin-1-yl)propyl]imidazolidin-1-yl]oxy-2-oxoacetic acid
• SMILES: COc1ccc2[nH]cc(CC3C(=O)N(CCCN4CCC(c5ccccc5)CC4)C(=O)N3OC(=O)C(=O)O)c2c1
• InChI: InChI=1S/C29H32N4O7/c1-39-22-8-9-24-23(17-22)21(18-30-24)16-25-26(34)32(29(38)33(25)40-28(37)27(35)36)13-5-12-31-14-10-20(11-15-31)19-6-3-2-4-7-19/h2-4,6-9,17-18,20,25,30H,5,10-16H2,1H3,(H,35,36)
• InChIKey: CZVOAOHRLWENGZ-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 132.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-methoxy-1H-indol-3-yl)methyl]-2,4-dioxo-3-[3-(4-phenylpiperidin-1-yl)propyl]imidazolidin-1-yl]oxy-2-oxoacetic acid?

The IUPAC name of 2-[5-[(5-methoxy-1H-indol-3-yl)methyl]-2,4-dioxo-3-[3-(4-phenylpiperidin-1-yl)propyl]imidazolidin-1-yl]oxy-2-oxoacetic acid (CID 70625053) is 2-[5-[(5-methoxy-1H-indol-3-yl)methyl]-2,4-dioxo-3-[3-(4-phenylpiperidin-1-yl)propyl]imidazolidin-1-yl]oxy-2-oxoacetic acid.

What is the SMILES notation for 2-[5-[(5-methoxy-1H-indol-3-yl)methyl]-2,4-dioxo-3-[3-(4-phenylpiperidin-1-yl)propyl]imidazolidin-1-yl]oxy-2-oxoacetic acid?

The canonical SMILES for 2-[5-[(5-methoxy-1H-indol-3-yl)methyl]-2,4-dioxo-3-[3-(4-phenylpiperidin-1-yl)propyl]imidazolidin-1-yl]oxy-2-oxoacetic acid is COc1ccc2[nH]cc(CC3C(=O)N(CCCN4CCC(c5ccccc5)CC4)C(=O)N3OC(=O)C(=O)O)c2c1.

What is the InChIKey of 2-[5-[(5-methoxy-1H-indol-3-yl)methyl]-2,4-dioxo-3-[3-(4-phenylpiperidin-1-yl)propyl]imidazolidin-1-yl]oxy-2-oxoacetic acid?

The InChIKey is CZVOAOHRLWENGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O7/c1-39-22-8-9-24-23(17-22)21(18-30-24)16-25-26(34)32(29(38)33(25)40-28(37)27(35)36)13-5-12-31-14-10-20(11-15-31)19-6-3-2-4-7-19/h2-4,6-9,17-18,20,25,30H,5,10-16H2,1H3,(H,35,36).

What are the key properties of 2-[5-[(5-methoxy-1H-indol-3-yl)methyl]-2,4-dioxo-3-[3-(4-phenylpiperidin-1-yl)propyl]imidazolidin-1-yl]oxy-2-oxoacetic acid?

2-[5-[(5-methoxy-1H-indol-3-yl)methyl]-2,4-dioxo-3-[3-(4-phenylpiperidin-1-yl)propyl]imidazolidin-1-yl]oxy-2-oxoacetic acid has a molecular weight of 548.60 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(5-methoxy-1H-indol-3-yl)methyl]-2,4-dioxo-3-[3-(4-phenylpiperidin-1-yl)propyl]imidazolidin-1-yl]oxy-2-oxoacetic acid is sourced from PubChem (CID 70625053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).