2-[2-[2-[[4-[3-(aminomethyl)phenyl]-2-(trifluoromethyl)-1H-indol-6-yl]methoxy]phenyl]acetyl]oxyethyl-methyloxidanium

C28H28F3N2O4+ — CID 163770683

About 2-[2-[2-[[4-[3-(aminomethyl)phenyl]-2-(trifluoromethyl)-1H-indol-6-yl]methoxy]phenyl]acetyl]oxyethyl-methyloxidanium

2-[2-[2-[[4-[3-(aminomethyl)phenyl]-2-(trifluoromethyl)-1H-indol-6-yl]methoxy]phenyl]acetyl]oxyethyl-methyloxidanium (PubChem CID 163770683) has the molecular formula C28H28F3N2O4+ and a molecular weight of 513.54 g/mol. Its IUPAC name is 2-[2-[2-[[4-[3-(aminomethyl)phenyl]-2-(trifluoromethyl)-1H-indol-6-yl]methoxy]phenyl]acetyl]oxyethyl-methyloxidanium.

Molecular Properties

• Compound Name: 2-[2-[2-[[4-[3-(aminomethyl)phenyl]-2-(trifluoromethyl)-1H-indol-6-yl]methoxy]phenyl]acetyl]oxyethyl-methyloxidanium
• PubChem CID: 163770683
• Molecular Formula: C28H28F3N2O4+
• Molecular Weight: 513.54 g/mol
• Exact Mass: 513.20
• IUPAC Name: 2-[2-[2-[[4-[3-(aminomethyl)phenyl]-2-(trifluoromethyl)-1H-indol-6-yl]methoxy]phenyl]acetyl]oxyethyl-methyloxidanium
• SMILES: C[OH+]CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2cc(C(F)(F)F)[nH]c2c1
• InChI: InChI=1S/C28H27F3N2O4/c1-35-9-10-36-27(34)14-21-6-2-3-8-25(21)37-17-19-12-22(20-7-4-5-18(11-20)16-32)23-15-26(28(29,30)31)33-24(23)13-19/h2-8,11-13,15,33H,9-10,14,16-17,32H2,1H3/p+1
• InChIKey: MGDOEPXPKQZFHU-UHFFFAOYSA-O
• XLogP: 5.13
• TPSA: 90.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.54
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[4-[3-(aminomethyl)phenyl]-2-(trifluoromethyl)-1H-indol-6-yl]methoxy]phenyl]acetyl]oxyethyl-methyloxidanium?

The IUPAC name of 2-[2-[2-[[4-[3-(aminomethyl)phenyl]-2-(trifluoromethyl)-1H-indol-6-yl]methoxy]phenyl]acetyl]oxyethyl-methyloxidanium (CID 163770683) is 2-[2-[2-[[4-[3-(aminomethyl)phenyl]-2-(trifluoromethyl)-1H-indol-6-yl]methoxy]phenyl]acetyl]oxyethyl-methyloxidanium.

What is the SMILES notation for 2-[2-[2-[[4-[3-(aminomethyl)phenyl]-2-(trifluoromethyl)-1H-indol-6-yl]methoxy]phenyl]acetyl]oxyethyl-methyloxidanium?

The canonical SMILES for 2-[2-[2-[[4-[3-(aminomethyl)phenyl]-2-(trifluoromethyl)-1H-indol-6-yl]methoxy]phenyl]acetyl]oxyethyl-methyloxidanium is C[OH+]CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2cc(C(F)(F)F)[nH]c2c1.

What is the InChIKey of 2-[2-[2-[[4-[3-(aminomethyl)phenyl]-2-(trifluoromethyl)-1H-indol-6-yl]methoxy]phenyl]acetyl]oxyethyl-methyloxidanium?

The InChIKey is MGDOEPXPKQZFHU-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H27F3N2O4/c1-35-9-10-36-27(34)14-21-6-2-3-8-25(21)37-17-19-12-22(20-7-4-5-18(11-20)16-32)23-15-26(28(29,30)31)33-24(23)13-19/h2-8,11-13,15,33H,9-10,14,16-17,32H2,1H3/p+1.

What are the key properties of 2-[2-[2-[[4-[3-(aminomethyl)phenyl]-2-(trifluoromethyl)-1H-indol-6-yl]methoxy]phenyl]acetyl]oxyethyl-methyloxidanium?

2-[2-[2-[[4-[3-(aminomethyl)phenyl]-2-(trifluoromethyl)-1H-indol-6-yl]methoxy]phenyl]acetyl]oxyethyl-methyloxidanium has a molecular weight of 513.54 g/mol, XLogP of 5.13, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[4-[3-(aminomethyl)phenyl]-2-(trifluoromethyl)-1H-indol-6-yl]methoxy]phenyl]acetyl]oxyethyl-methyloxidanium is sourced from PubChem (CID 163770683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).