4-(2,5-dioxo-3-phenylpiperazin-1-yl)-2-(1H-indol-3-ylmethyl)-3-oxo-N-[(3,4,5-trimethylphenyl)methyl]butanamide

C33H34N4O4 — CID 19074639

About 4-(2,5-dioxo-3-phenylpiperazin-1-yl)-2-(1H-indol-3-ylmethyl)-3-oxo-N-[(3,4,5-trimethylphenyl)methyl]butanamide

4-(2,5-dioxo-3-phenylpiperazin-1-yl)-2-(1H-indol-3-ylmethyl)-3-oxo-N-[(3,4,5-trimethylphenyl)methyl]butanamide (PubChem CID 19074639) has the molecular formula C33H34N4O4 and a molecular weight of 550.66 g/mol. Its IUPAC name is 4-(2,5-dioxo-3-phenylpiperazin-1-yl)-2-(1H-indol-3-ylmethyl)-3-oxo-N-[(3,4,5-trimethylphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: 4-(2,5-dioxo-3-phenylpiperazin-1-yl)-2-(1H-indol-3-ylmethyl)-3-oxo-N-[(3,4,5-trimethylphenyl)methyl]butanamide
• PubChem CID: 19074639
• Molecular Formula: C33H34N4O4
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.26
• IUPAC Name: 4-(2,5-dioxo-3-phenylpiperazin-1-yl)-2-(1H-indol-3-ylmethyl)-3-oxo-N-[(3,4,5-trimethylphenyl)methyl]butanamide
• SMILES: Cc1cc(CNC(=O)C(Cc2c[nH]c3ccccc23)C(=O)CN2CC(=O)NC(c3ccccc3)C2=O)cc(C)c1C
• InChI: InChI=1S/C33H34N4O4/c1-20-13-23(14-21(2)22(20)3)16-35-32(40)27(15-25-17-34-28-12-8-7-11-26(25)28)29(38)18-37-19-30(39)36-31(33(37)41)24-9-5-4-6-10-24/h4-14,17,27,31,34H,15-16,18-19H2,1-3H3,(H,35,40)(H,36,39)
• InChIKey: NSDMCMPRRLLNKV-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 111.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxo-3-phenylpiperazin-1-yl)-2-(1H-indol-3-ylmethyl)-3-oxo-N-[(3,4,5-trimethylphenyl)methyl]butanamide?

The IUPAC name of 4-(2,5-dioxo-3-phenylpiperazin-1-yl)-2-(1H-indol-3-ylmethyl)-3-oxo-N-[(3,4,5-trimethylphenyl)methyl]butanamide (CID 19074639) is 4-(2,5-dioxo-3-phenylpiperazin-1-yl)-2-(1H-indol-3-ylmethyl)-3-oxo-N-[(3,4,5-trimethylphenyl)methyl]butanamide.

What is the SMILES notation for 4-(2,5-dioxo-3-phenylpiperazin-1-yl)-2-(1H-indol-3-ylmethyl)-3-oxo-N-[(3,4,5-trimethylphenyl)methyl]butanamide?

The canonical SMILES for 4-(2,5-dioxo-3-phenylpiperazin-1-yl)-2-(1H-indol-3-ylmethyl)-3-oxo-N-[(3,4,5-trimethylphenyl)methyl]butanamide is Cc1cc(CNC(=O)C(Cc2c[nH]c3ccccc23)C(=O)CN2CC(=O)NC(c3ccccc3)C2=O)cc(C)c1C.

What is the InChIKey of 4-(2,5-dioxo-3-phenylpiperazin-1-yl)-2-(1H-indol-3-ylmethyl)-3-oxo-N-[(3,4,5-trimethylphenyl)methyl]butanamide?

The InChIKey is NSDMCMPRRLLNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O4/c1-20-13-23(14-21(2)22(20)3)16-35-32(40)27(15-25-17-34-28-12-8-7-11-26(25)28)29(38)18-37-19-30(39)36-31(33(37)41)24-9-5-4-6-10-24/h4-14,17,27,31,34H,15-16,18-19H2,1-3H3,(H,35,40)(H,36,39).

What are the key properties of 4-(2,5-dioxo-3-phenylpiperazin-1-yl)-2-(1H-indol-3-ylmethyl)-3-oxo-N-[(3,4,5-trimethylphenyl)methyl]butanamide?

4-(2,5-dioxo-3-phenylpiperazin-1-yl)-2-(1H-indol-3-ylmethyl)-3-oxo-N-[(3,4,5-trimethylphenyl)methyl]butanamide has a molecular weight of 550.66 g/mol, XLogP of 3.84, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-dioxo-3-phenylpiperazin-1-yl)-2-(1H-indol-3-ylmethyl)-3-oxo-N-[(3,4,5-trimethylphenyl)methyl]butanamide is sourced from PubChem (CID 19074639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).