[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride

C26H28ClF4N3O4 — CID 53245740

About [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride

[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride (PubChem CID 53245740) has the molecular formula C26H28ClF4N3O4 and a molecular weight of 557.97 g/mol. Its IUPAC name is [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride.

Molecular Properties

• Compound Name: [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride
• PubChem CID: 53245740
• Molecular Formula: C26H28ClF4N3O4
• Molecular Weight: 557.97 g/mol
• Exact Mass: 557.17
• IUPAC Name: [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride
• SMILES: COCCn1cc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)c2c(OC(F)(F)F)ccc(F)c21.Cl
• InChI: InChI=1S/C26H27F4N3O4.ClH/c1-35-11-10-33-14-17(22-21(37-26(28,29)30)5-3-19(27)23(22)33)24(34)32-8-6-25(7-9-32)15-36-20-4-2-16(13-31)12-18(20)25;/h2-5,12,14H,6-11,13,15,31H2,1H3;1H
• InChIKey: NJWAWUKEQHHGAL-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.97
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride?

The IUPAC name of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride (CID 53245740) is [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride.

What is the SMILES notation for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride?

The canonical SMILES for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride is COCCn1cc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)c2c(OC(F)(F)F)ccc(F)c21.Cl.

What is the InChIKey of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride?

The InChIKey is NJWAWUKEQHHGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4N3O4.ClH/c1-35-11-10-33-14-17(22-21(37-26(28,29)30)5-3-19(27)23(22)33)24(34)32-8-6-25(7-9-32)15-36-20-4-2-16(13-31)12-18(20)25;/h2-5,12,14H,6-11,13,15,31H2,1H3;1H.

What are the key properties of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride?

[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride has a molecular weight of 557.97 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride is sourced from PubChem (CID 53245740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).