2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(3-morpholin-4-ylpropyl)propanamide

C33H36N4O3 — CID 3912930

About 2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(3-morpholin-4-ylpropyl)propanamide

2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(3-morpholin-4-ylpropyl)propanamide (PubChem CID 3912930) has the molecular formula C33H36N4O3 and a molecular weight of 536.68 g/mol. Its IUPAC name is 2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(3-morpholin-4-ylpropyl)propanamide.

Molecular Properties

• Compound Name: 2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(3-morpholin-4-ylpropyl)propanamide
• PubChem CID: 3912930
• Molecular Formula: C33H36N4O3
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.28
• IUPAC Name: 2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(3-morpholin-4-ylpropyl)propanamide
• SMILES: CC(C(=O)NCCCN1CCOCC1)N1C(=O)c2ccccc2C1c1c(-c2ccccc2)n(C)c2ccccc12
• InChI: InChI=1S/C33H36N4O3/c1-23(32(38)34-17-10-18-36-19-21-40-22-20-36)37-31(25-13-6-7-14-26(25)33(37)39)29-27-15-8-9-16-28(27)35(2)30(29)24-11-4-3-5-12-24/h3-9,11-16,23,31H,10,17-22H2,1-2H3,(H,34,38)
• InChIKey: LQUKQTSJFKFANK-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(3-morpholin-4-ylpropyl)propanamide?

The IUPAC name of 2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(3-morpholin-4-ylpropyl)propanamide (CID 3912930) is 2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(3-morpholin-4-ylpropyl)propanamide.

What is the SMILES notation for 2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(3-morpholin-4-ylpropyl)propanamide?

The canonical SMILES for 2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(3-morpholin-4-ylpropyl)propanamide is CC(C(=O)NCCCN1CCOCC1)N1C(=O)c2ccccc2C1c1c(-c2ccccc2)n(C)c2ccccc12.

What is the InChIKey of 2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(3-morpholin-4-ylpropyl)propanamide?

The InChIKey is LQUKQTSJFKFANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O3/c1-23(32(38)34-17-10-18-36-19-21-40-22-20-36)37-31(25-13-6-7-14-26(25)33(37)39)29-27-15-8-9-16-28(27)35(2)30(29)24-11-4-3-5-12-24/h3-9,11-16,23,31H,10,17-22H2,1-2H3,(H,34,38).

What are the key properties of 2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(3-morpholin-4-ylpropyl)propanamide?

2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(3-morpholin-4-ylpropyl)propanamide has a molecular weight of 536.68 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(3-morpholin-4-ylpropyl)propanamide is sourced from PubChem (CID 3912930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).