2-[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide

C32H35N5O3 — CID 4252646

About 2-[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide

2-[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 4252646) has the molecular formula C32H35N5O3 and a molecular weight of 537.66 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide
• PubChem CID: 4252646
• Molecular Formula: C32H35N5O3
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.27
• IUPAC Name: 2-[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide
• SMILES: COCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C)cc1)C(=O)Nc1ccc(C#N)cc1
• InChI: InChI=1S/C32H35N5O3/c1-24-8-10-26(11-9-24)22-36(18-16-27-21-34-30-7-4-3-6-29(27)30)31(38)23-37(17-5-19-40-2)32(39)35-28-14-12-25(20-33)13-15-28/h3-4,6-15,21,34H,5,16-19,22-23H2,1-2H3,(H,35,39)
• InChIKey: CTNIMHOUZKADOI-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 101.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	5.49
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 2-[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide?

The IUPAC name of 2-[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide (CID 4252646) is 2-[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide.

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

The canonical SMILES for 2-[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide is COCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C)cc1)C(=O)Nc1ccc(C#N)cc1.

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

The InChIKey is CTNIMHOUZKADOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O3/c1-24-8-10-26(11-9-24)22-36(18-16-27-21-34-30-7-4-3-6-29(27)30)31(38)23-37(17-5-19-40-2)32(39)35-28-14-12-25(20-33)13-15-28/h3-4,6-15,21,34H,5,16-19,22-23H2,1-2H3,(H,35,39).

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

2-[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 537.66 g/mol, XLogP of 5.49, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 4252646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).