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

C31H32FN5O3 — CID 4089724

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

2-[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (PubChem CID 4089724) has the molecular formula C31H32FN5O3 and a molecular weight of 541.63 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
• PubChem CID: 4089724
• Molecular Formula: C31H32FN5O3
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.25
• IUPAC Name: 2-[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
• SMILES: COCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1)C(=O)Nc1ccc(C#N)cc1
• InChI: InChI=1S/C31H32FN5O3/c1-40-18-4-16-37(31(39)35-27-13-9-23(19-33)10-14-27)22-30(38)36(21-24-7-11-26(32)12-8-24)17-15-25-20-34-29-6-3-2-5-28(25)29/h2-3,5-14,20,34H,4,15-18,21-22H2,1H3,(H,35,39)
• InChIKey: VJUFANCXRWISMC-UHFFFAOYSA-N
• XLogP: 5.32
• 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	541.63
LogP ≤ 5	5.32
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-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

The IUPAC name of 2-[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (CID 4089724) is 2-[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

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

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

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

The InChIKey is VJUFANCXRWISMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O3/c1-40-18-4-16-37(31(39)35-27-13-9-23(19-33)10-14-27)22-30(38)36(21-24-7-11-26(32)12-8-24)17-15-25-20-34-29-6-3-2-5-28(25)29/h2-3,5-14,20,34H,4,15-18,21-22H2,1H3,(H,35,39).

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

2-[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide has a molecular weight of 541.63 g/mol, XLogP of 5.32, 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-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 4089724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).