2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

C31H32ClF3N4O3 — CID 3478324

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

2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 3478324) has the molecular formula C31H32ClF3N4O3 and a molecular weight of 601.07 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
• PubChem CID: 3478324
• Molecular Formula: C31H32ClF3N4O3
• Molecular Weight: 601.07 g/mol
• Exact Mass: 600.21
• IUPAC Name: 2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
• SMILES: COCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C31H32ClF3N4O3/c1-42-17-5-15-39(30(41)37-26-7-4-6-25(32)18-26)21-29(40)38(20-22-10-12-24(13-11-22)31(33,34)35)16-14-23-19-36-28-9-3-2-8-27(23)28/h2-4,6-13,18-19,36H,5,14-17,20-21H2,1H3,(H,37,41)
• InChIKey: LNGAFJOTCLWMKZ-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 77.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.07
LogP ≤ 5	6.98
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 2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?

The IUPAC name of 2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (CID 3478324) is 2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.

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

The canonical SMILES for 2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is COCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cccc(Cl)c1.

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

The InChIKey is LNGAFJOTCLWMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClF3N4O3/c1-42-17-5-15-39(30(41)37-26-7-4-6-25(32)18-26)21-29(40)38(20-22-10-12-24(13-11-22)31(33,34)35)16-14-23-19-36-28-9-3-2-8-27(23)28/h2-4,6-13,18-19,36H,5,14-17,20-21H2,1H3,(H,37,41).

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

2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 601.07 g/mol, XLogP of 6.98, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 3478324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).