4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-phenyl-1H-pyrazol-3-one

C28H26N4O2 — CID 135728458

About 4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-phenyl-1H-pyrazol-3-one

4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-phenyl-1H-pyrazol-3-one (PubChem CID 135728458) has the molecular formula C28H26N4O2 and a molecular weight of 450.54 g/mol. Its IUPAC name is 4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-phenyl-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-phenyl-1H-pyrazol-3-one
• PubChem CID: 135728458
• Molecular Formula: C28H26N4O2
• Molecular Weight: 450.54 g/mol
• Exact Mass: 450.21
• IUPAC Name: 4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-phenyl-1H-pyrazol-3-one
• SMILES: COc1ccc(-n2[nH]c(-c3ccccc3)c(/C(C)=N/CCc3c[nH]c4ccccc34)c2=O)cc1
• InChI: InChI=1S/C28H26N4O2/c1-19(29-17-16-21-18-30-25-11-7-6-10-24(21)25)26-27(20-8-4-3-5-9-20)31-32(28(26)33)22-12-14-23(34-2)15-13-22/h3-15,18,30-31H,16-17H2,1-2H3/b29-19+
• InChIKey: OTURHOWCSZXHCA-VUTHCHCSSA-N
• XLogP: 5.37
• TPSA: 75.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.54
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-phenyl-1H-pyrazol-3-one?

The IUPAC name of 4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-phenyl-1H-pyrazol-3-one (CID 135728458) is 4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-phenyl-1H-pyrazol-3-one.

What is the SMILES notation for 4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-phenyl-1H-pyrazol-3-one?

The canonical SMILES for 4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-phenyl-1H-pyrazol-3-one is COc1ccc(-n2[nH]c(-c3ccccc3)c(/C(C)=N/CCc3c[nH]c4ccccc34)c2=O)cc1.

What is the InChIKey of 4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-phenyl-1H-pyrazol-3-one?

The InChIKey is OTURHOWCSZXHCA-VUTHCHCSSA-N. The full InChI is InChI=1S/C28H26N4O2/c1-19(29-17-16-21-18-30-25-11-7-6-10-24(21)25)26-27(20-8-4-3-5-9-20)31-32(28(26)33)22-12-14-23(34-2)15-13-22/h3-15,18,30-31H,16-17H2,1-2H3/b29-19+.

What are the key properties of 4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-phenyl-1H-pyrazol-3-one?

4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-phenyl-1H-pyrazol-3-one has a molecular weight of 450.54 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 135728458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).