N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3,3-dimethylbutanamide

C30H38F3N3O3 — CID 4615720

About N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3,3-dimethylbutanamide

N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3,3-dimethylbutanamide (PubChem CID 4615720) has the molecular formula C30H38F3N3O3 and a molecular weight of 545.65 g/mol. Its IUPAC name is N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3,3-dimethylbutanamide
• PubChem CID: 4615720
• Molecular Formula: C30H38F3N3O3
• Molecular Weight: 545.65 g/mol
• Exact Mass: 545.29
• IUPAC Name: N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3,3-dimethylbutanamide
• SMILES: COCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1)C(=O)CC(C)(C)C
• InChI: InChI=1S/C30H38F3N3O3/c1-29(2,3)18-27(37)35(15-7-17-39-4)21-28(38)36(20-22-10-12-24(13-11-22)30(31,32)33)16-14-23-19-34-26-9-6-5-8-25(23)26/h5-6,8-13,19,34H,7,14-18,20-21H2,1-4H3
• InChIKey: ZUJPGNBULKUGNQ-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 65.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.65
LogP ≤ 5	6.06
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-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3,3-dimethylbutanamide?

The IUPAC name of N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3,3-dimethylbutanamide (CID 4615720) is N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3,3-dimethylbutanamide.

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

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

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

The InChIKey is ZUJPGNBULKUGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3N3O3/c1-29(2,3)18-27(37)35(15-7-17-39-4)21-28(38)36(20-22-10-12-24(13-11-22)30(31,32)33)16-14-23-19-34-26-9-6-5-8-25(23)26/h5-6,8-13,19,34H,7,14-18,20-21H2,1-4H3.

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

N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3,3-dimethylbutanamide has a molecular weight of 545.65 g/mol, XLogP of 6.06, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3,3-dimethylbutanamide is sourced from PubChem (CID 4615720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).