2-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N-methylacetamide

C28H32Cl2N4O3 — CID 69071114

About 2-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N-methylacetamide

2-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N-methylacetamide (PubChem CID 69071114) has the molecular formula C28H32Cl2N4O3 and a molecular weight of 543.50 g/mol. Its IUPAC name is 2-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N-methylacetamide
• PubChem CID: 69071114
• Molecular Formula: C28H32Cl2N4O3
• Molecular Weight: 543.50 g/mol
• Exact Mass: 542.19
• IUPAC Name: 2-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N-methylacetamide
• SMILES: CNC(=O)Cn1c(C(=O)N2CCOCC2)c(CN2CCC(c3c(Cl)cccc3Cl)CC2)c2ccccc21
• InChI: InChI=1S/C28H32Cl2N4O3/c1-31-25(35)18-34-24-8-3-2-5-20(24)21(27(34)28(36)33-13-15-37-16-14-33)17-32-11-9-19(10-12-32)26-22(29)6-4-7-23(26)30/h2-8,19H,9-18H2,1H3,(H,31,35)
• InChIKey: JTXIBVHVVCEUIS-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.50
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N-methylacetamide?

The IUPAC name of 2-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N-methylacetamide (CID 69071114) is 2-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N-methylacetamide.

What is the SMILES notation for 2-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N-methylacetamide?

The canonical SMILES for 2-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N-methylacetamide is CNC(=O)Cn1c(C(=O)N2CCOCC2)c(CN2CCC(c3c(Cl)cccc3Cl)CC2)c2ccccc21.

What is the InChIKey of 2-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N-methylacetamide?

The InChIKey is JTXIBVHVVCEUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N4O3/c1-31-25(35)18-34-24-8-3-2-5-20(24)21(27(34)28(36)33-13-15-37-16-14-33)17-32-11-9-19(10-12-32)26-22(29)6-4-7-23(26)30/h2-8,19H,9-18H2,1H3,(H,31,35).

What are the key properties of 2-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N-methylacetamide?

2-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N-methylacetamide has a molecular weight of 543.50 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N-methylacetamide is sourced from PubChem (CID 69071114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).