2-[3-[2-cyclopropyl-4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1-(methoxymethyl)indol-5-yl]-N,N-dimethyl-2-oxoacetamide

C30H36N4O4 — CID 142143007

About 2-[3-[2-cyclopropyl-4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1-(methoxymethyl)indol-5-yl]-N,N-dimethyl-2-oxoacetamide

2-[3-[2-cyclopropyl-4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1-(methoxymethyl)indol-5-yl]-N,N-dimethyl-2-oxoacetamide (PubChem CID 142143007) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is 2-[3-[2-cyclopropyl-4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1-(methoxymethyl)indol-5-yl]-N,N-dimethyl-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[3-[2-cyclopropyl-4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1-(methoxymethyl)indol-5-yl]-N,N-dimethyl-2-oxoacetamide
• PubChem CID: 142143007
• Molecular Formula: C30H36N4O4
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.27
• IUPAC Name: 2-[3-[2-cyclopropyl-4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1-(methoxymethyl)indol-5-yl]-N,N-dimethyl-2-oxoacetamide
• SMILES: COCn1cc(C(=O)N2CCN(Cc3ccc(C)cc3)CC2C2CC2)c2cc(C(=O)C(=O)N(C)C)ccc21
• InChI: InChI=1S/C30H36N4O4/c1-20-5-7-21(8-6-20)16-32-13-14-34(27(18-32)22-9-10-22)29(36)25-17-33(19-38-4)26-12-11-23(15-24(25)26)28(35)30(37)31(2)3/h5-8,11-12,15,17,22,27H,9-10,13-14,16,18-19H2,1-4H3
• InChIKey: OQIYSSWADFGFBO-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 75.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-cyclopropyl-4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1-(methoxymethyl)indol-5-yl]-N,N-dimethyl-2-oxoacetamide?

The IUPAC name of 2-[3-[2-cyclopropyl-4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1-(methoxymethyl)indol-5-yl]-N,N-dimethyl-2-oxoacetamide (CID 142143007) is 2-[3-[2-cyclopropyl-4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1-(methoxymethyl)indol-5-yl]-N,N-dimethyl-2-oxoacetamide.

What is the SMILES notation for 2-[3-[2-cyclopropyl-4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1-(methoxymethyl)indol-5-yl]-N,N-dimethyl-2-oxoacetamide?

The canonical SMILES for 2-[3-[2-cyclopropyl-4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1-(methoxymethyl)indol-5-yl]-N,N-dimethyl-2-oxoacetamide is COCn1cc(C(=O)N2CCN(Cc3ccc(C)cc3)CC2C2CC2)c2cc(C(=O)C(=O)N(C)C)ccc21.

What is the InChIKey of 2-[3-[2-cyclopropyl-4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1-(methoxymethyl)indol-5-yl]-N,N-dimethyl-2-oxoacetamide?

The InChIKey is OQIYSSWADFGFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4/c1-20-5-7-21(8-6-20)16-32-13-14-34(27(18-32)22-9-10-22)29(36)25-17-33(19-38-4)26-12-11-23(15-24(25)26)28(35)30(37)31(2)3/h5-8,11-12,15,17,22,27H,9-10,13-14,16,18-19H2,1-4H3.

What are the key properties of 2-[3-[2-cyclopropyl-4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1-(methoxymethyl)indol-5-yl]-N,N-dimethyl-2-oxoacetamide?

2-[3-[2-cyclopropyl-4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1-(methoxymethyl)indol-5-yl]-N,N-dimethyl-2-oxoacetamide has a molecular weight of 516.64 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-cyclopropyl-4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1-(methoxymethyl)indol-5-yl]-N,N-dimethyl-2-oxoacetamide is sourced from PubChem (CID 142143007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).