4-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide

C31H31BrF3N3O2 — CID 4578352

About 4-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide

4-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide (PubChem CID 4578352) has the molecular formula C31H31BrF3N3O2 and a molecular weight of 614.51 g/mol. Its IUPAC name is 4-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
• PubChem CID: 4578352
• Molecular Formula: C31H31BrF3N3O2
• Molecular Weight: 614.51 g/mol
• Exact Mass: 613.16
• IUPAC Name: 4-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
• SMILES: CC(C)CN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C31H31BrF3N3O2/c1-21(2)18-38(30(40)23-9-13-26(32)14-10-23)20-29(39)37(19-22-7-11-25(12-8-22)31(33,34)35)16-15-24-17-36-28-6-4-3-5-27(24)28/h3-14,17,21,36H,15-16,18-20H2,1-2H3
• InChIKey: AGFDJLJBMODCDA-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 56.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.51
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide?

The IUPAC name of 4-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide (CID 4578352) is 4-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide.

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

The canonical SMILES for 4-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide is CC(C)CN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(Br)cc1.

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

The InChIKey is AGFDJLJBMODCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31BrF3N3O2/c1-21(2)18-38(30(40)23-9-13-26(32)14-10-23)20-29(39)37(19-22-7-11-25(12-8-22)31(33,34)35)16-15-24-17-36-28-6-4-3-5-27(24)28/h3-14,17,21,36H,15-16,18-20H2,1-2H3.

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

4-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide has a molecular weight of 614.51 g/mol, XLogP of 7.32, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 4578352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).