N-butyl-2-[(3-methylphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide

C31H37N3O3 — CID 132947065

About N-butyl-2-[(3-methylphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide

N-butyl-2-[(3-methylphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide (PubChem CID 132947065) has the molecular formula C31H37N3O3 and a molecular weight of 499.66 g/mol. Its IUPAC name is N-butyl-2-[(3-methylphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide.

Molecular Properties

• Compound Name: N-butyl-2-[(3-methylphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide
• PubChem CID: 132947065
• Molecular Formula: C31H37N3O3
• Molecular Weight: 499.66 g/mol
• Exact Mass: 499.28
• IUPAC Name: N-butyl-2-[(3-methylphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide
• SMILES: CCCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23
• InChI: InChI=1S/C31H37N3O3/c1-4-6-18-32-30(36)26(5-2)34(21-23-12-7-11-22(3)20-23)28(35)17-10-19-33-27-16-9-14-24-13-8-15-25(29(24)27)31(33)37/h7-9,11-16,20,26H,4-6,10,17-19,21H2,1-3H3,(H,32,36)
• InChIKey: UEGINFNNFOZIKY-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.66
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(3-methylphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide?

The IUPAC name of N-butyl-2-[(3-methylphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide (CID 132947065) is N-butyl-2-[(3-methylphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide.

What is the SMILES notation for N-butyl-2-[(3-methylphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide?

The canonical SMILES for N-butyl-2-[(3-methylphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23.

What is the InChIKey of N-butyl-2-[(3-methylphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide?

The InChIKey is UEGINFNNFOZIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O3/c1-4-6-18-32-30(36)26(5-2)34(21-23-12-7-11-22(3)20-23)28(35)17-10-19-33-27-16-9-14-24-13-8-15-25(29(24)27)31(33)37/h7-9,11-16,20,26H,4-6,10,17-19,21H2,1-3H3,(H,32,36).

What are the key properties of N-butyl-2-[(3-methylphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide?

N-butyl-2-[(3-methylphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide has a molecular weight of 499.66 g/mol, XLogP of 5.61, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[(3-methylphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide is sourced from PubChem (CID 132947065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).