2-[5-(naphthalen-2-ylmethoxy)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]ethanamine;2,2,2-trifluoroacetic acid

C31H26F6N2O3 — CID 86583593

About 2-[5-(naphthalen-2-ylmethoxy)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]ethanamine;2,2,2-trifluoroacetic acid

2-[5-(naphthalen-2-ylmethoxy)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]ethanamine;2,2,2-trifluoroacetic acid (PubChem CID 86583593) has the molecular formula C31H26F6N2O3 and a molecular weight of 588.55 g/mol. Its IUPAC name is 2-[5-(naphthalen-2-ylmethoxy)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]ethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[5-(naphthalen-2-ylmethoxy)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]ethanamine;2,2,2-trifluoroacetic acid
• PubChem CID: 86583593
• Molecular Formula: C31H26F6N2O3
• Molecular Weight: 588.55 g/mol
• Exact Mass: 588.18
• IUPAC Name: 2-[5-(naphthalen-2-ylmethoxy)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]ethanamine;2,2,2-trifluoroacetic acid
• SMILES: NCCc1cn(Cc2ccc(C(F)(F)F)cc2)c2ccc(OCc3ccc4ccccc4c3)cc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H25F3N2O.C2HF3O2/c30-29(31,32)25-9-6-20(7-10-25)17-34-18-24(13-14-33)27-16-26(11-12-28(27)34)35-19-21-5-8-22-3-1-2-4-23(22)15-21;3-2(4,5)1(6)7/h1-12,15-16,18H,13-14,17,19,33H2;(H,6,7)
• InChIKey: JPBQTUYCOHGDJE-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 77.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.55
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[5-(naphthalen-2-ylmethoxy)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]ethanamine;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[5-(naphthalen-2-ylmethoxy)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]ethanamine;2,2,2-trifluoroacetic acid (CID 86583593) is 2-[5-(naphthalen-2-ylmethoxy)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]ethanamine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[5-(naphthalen-2-ylmethoxy)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]ethanamine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[5-(naphthalen-2-ylmethoxy)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]ethanamine;2,2,2-trifluoroacetic acid is NCCc1cn(Cc2ccc(C(F)(F)F)cc2)c2ccc(OCc3ccc4ccccc4c3)cc12.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[5-(naphthalen-2-ylmethoxy)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]ethanamine;2,2,2-trifluoroacetic acid?

The InChIKey is JPBQTUYCOHGDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N2O.C2HF3O2/c30-29(31,32)25-9-6-20(7-10-25)17-34-18-24(13-14-33)27-16-26(11-12-28(27)34)35-19-21-5-8-22-3-1-2-4-23(22)15-21;3-2(4,5)1(6)7/h1-12,15-16,18H,13-14,17,19,33H2;(H,6,7).

What are the key properties of 2-[5-(naphthalen-2-ylmethoxy)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]ethanamine;2,2,2-trifluoroacetic acid?

2-[5-(naphthalen-2-ylmethoxy)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]ethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 588.55 g/mol, XLogP of 7.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(naphthalen-2-ylmethoxy)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]ethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86583593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).