4-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(3-morpholin-4-ylpropyl)pentanamide

C36H42N4O3 — CID 5182161

About 4-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(3-morpholin-4-ylpropyl)pentanamide

4-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(3-morpholin-4-ylpropyl)pentanamide (PubChem CID 5182161) has the molecular formula C36H42N4O3 and a molecular weight of 578.76 g/mol. Its IUPAC name is 4-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(3-morpholin-4-ylpropyl)pentanamide.

Molecular Properties

• Compound Name: 4-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(3-morpholin-4-ylpropyl)pentanamide
• PubChem CID: 5182161
• Molecular Formula: C36H42N4O3
• Molecular Weight: 578.76 g/mol
• Exact Mass: 578.33
• IUPAC Name: 4-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(3-morpholin-4-ylpropyl)pentanamide
• SMILES: Cc1ccc(-c2[nH]c3ccccc3c2C2c3ccccc3C(=O)N2C(CC(C)C)C(=O)NCCCN2CCOCC2)cc1
• InChI: InChI=1S/C36H42N4O3/c1-24(2)23-31(35(41)37-17-8-18-39-19-21-43-22-20-39)40-34(27-9-4-5-10-28(27)36(40)42)32-29-11-6-7-12-30(29)38-33(32)26-15-13-25(3)14-16-26/h4-7,9-16,24,31,34,38H,8,17-23H2,1-3H3,(H,37,41)
• InChIKey: ZUXFMBNORSXMLR-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 77.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.76
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(3-morpholin-4-ylpropyl)pentanamide (CID 5182161) is 4-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(3-morpholin-4-ylpropyl)pentanamide.

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

The canonical SMILES for 4-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(3-morpholin-4-ylpropyl)pentanamide is Cc1ccc(-c2[nH]c3ccccc3c2C2c3ccccc3C(=O)N2C(CC(C)C)C(=O)NCCCN2CCOCC2)cc1.

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

The InChIKey is ZUXFMBNORSXMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O3/c1-24(2)23-31(35(41)37-17-8-18-39-19-21-43-22-20-39)40-34(27-9-4-5-10-28(27)36(40)42)32-29-11-6-7-12-30(29)38-33(32)26-15-13-25(3)14-16-26/h4-7,9-16,24,31,34,38H,8,17-23H2,1-3H3,(H,37,41).

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

4-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(3-morpholin-4-ylpropyl)pentanamide has a molecular weight of 578.76 g/mol, XLogP of 5.94, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(3-morpholin-4-ylpropyl)pentanamide is sourced from PubChem (CID 5182161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).