methyl 3-[N-[1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

C33H34N4O4 — CID 123359946

About methyl 3-[N-[1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

methyl 3-[N-[1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (PubChem CID 123359946) has the molecular formula C33H34N4O4 and a molecular weight of 550.66 g/mol. Its IUPAC name is methyl 3-[N-[1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[N-[1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• PubChem CID: 123359946
• Molecular Formula: C33H34N4O4
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.26
• IUPAC Name: methyl 3-[N-[1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc2c(c1)CCN2C(=O)CC1CCN(C)CC1)c1ccccc1
• InChI: InChI=1S/C33H34N4O4/c1-36-15-12-21(13-16-36)18-29(38)37-17-14-23-19-25(9-11-28(23)37)34-31(22-6-4-3-5-7-22)30-26-10-8-24(33(40)41-2)20-27(26)35-32(30)39/h3-11,19-21,30H,12-18H2,1-2H3,(H,35,39)/b34-31+
• InChIKey: OYWFIMMUVOGVMV-WUVHBKSUSA-N
• XLogP: 4.95
• TPSA: 91.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[N-[1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The IUPAC name of methyl 3-[N-[1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (CID 123359946) is methyl 3-[N-[1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

What is the SMILES notation for methyl 3-[N-[1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The canonical SMILES for methyl 3-[N-[1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc2c(c1)CCN2C(=O)CC1CCN(C)CC1)c1ccccc1.

What is the InChIKey of methyl 3-[N-[1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The InChIKey is OYWFIMMUVOGVMV-WUVHBKSUSA-N. The full InChI is InChI=1S/C33H34N4O4/c1-36-15-12-21(13-16-36)18-29(38)37-17-14-23-19-25(9-11-28(23)37)34-31(22-6-4-3-5-7-22)30-26-10-8-24(33(40)41-2)20-27(26)35-32(30)39/h3-11,19-21,30H,12-18H2,1-2H3,(H,35,39)/b34-31+.

What are the key properties of methyl 3-[N-[1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

methyl 3-[N-[1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate has a molecular weight of 550.66 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[N-[1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 123359946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).