N-benzyl-2-[(2,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide

C30H32F2N4O3 — CID 4059288

About N-benzyl-2-[(2,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide

N-benzyl-2-[(2,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide (PubChem CID 4059288) has the molecular formula C30H32F2N4O3 and a molecular weight of 534.61 g/mol. Its IUPAC name is N-benzyl-2-[(2,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(2,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
• PubChem CID: 4059288
• Molecular Formula: C30H32F2N4O3
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.24
• IUPAC Name: N-benzyl-2-[(2,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
• SMILES: COCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)C(=O)Nc1ccc(F)cc1F
• InChI: InChI=1S/C30H32F2N4O3/c1-39-17-7-15-36(30(38)34-28-13-12-24(31)18-26(28)32)21-29(37)35(20-22-8-3-2-4-9-22)16-14-23-19-33-27-11-6-5-10-25(23)27/h2-6,8-13,18-19,33H,7,14-17,20-21H2,1H3,(H,34,38)
• InChIKey: BZGBJQYFHOLKBU-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 77.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
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-benzyl-2-[(2,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

The IUPAC name of N-benzyl-2-[(2,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide (CID 4059288) is N-benzyl-2-[(2,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

What is the SMILES notation for N-benzyl-2-[(2,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

The canonical SMILES for N-benzyl-2-[(2,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide is COCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)C(=O)Nc1ccc(F)cc1F.

What is the InChIKey of N-benzyl-2-[(2,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

The InChIKey is BZGBJQYFHOLKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N4O3/c1-39-17-7-15-36(30(38)34-28-13-12-24(31)18-26(28)32)21-29(37)35(20-22-8-3-2-4-9-22)16-14-23-19-33-27-11-6-5-10-25(23)27/h2-6,8-13,18-19,33H,7,14-17,20-21H2,1H3,(H,34,38).

What are the key properties of N-benzyl-2-[(2,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

N-benzyl-2-[(2,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide has a molecular weight of 534.61 g/mol, XLogP of 5.59, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(2,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 4059288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).