1'-[3-(2,2,2-trifluoroethylamino)propyl]spiro[5,6-dihydro-2H-furo[3,2-f][1]benzofuran-3,3'-indole]-2'-one;hydrochloride

C22H22ClF3N2O3 — CID 68599669

About 1'-[3-(2,2,2-trifluoroethylamino)propyl]spiro[5,6-dihydro-2H-furo[3,2-f][1]benzofuran-3,3'-indole]-2'-one;hydrochloride

1'-[3-(2,2,2-trifluoroethylamino)propyl]spiro[5,6-dihydro-2H-furo[3,2-f][1]benzofuran-3,3'-indole]-2'-one;hydrochloride (PubChem CID 68599669) has the molecular formula C22H22ClF3N2O3 and a molecular weight of 454.88 g/mol. Its IUPAC name is 1'-[3-(2,2,2-trifluoroethylamino)propyl]spiro[5,6-dihydro-2H-furo[3,2-f][1]benzofuran-3,3'-indole]-2'-one;hydrochloride.

Molecular Properties

• Compound Name: 1'-[3-(2,2,2-trifluoroethylamino)propyl]spiro[5,6-dihydro-2H-furo[3,2-f][1]benzofuran-3,3'-indole]-2'-one;hydrochloride
• PubChem CID: 68599669
• Molecular Formula: C22H22ClF3N2O3
• Molecular Weight: 454.88 g/mol
• Exact Mass: 454.13
• IUPAC Name: 1'-[3-(2,2,2-trifluoroethylamino)propyl]spiro[5,6-dihydro-2H-furo[3,2-f][1]benzofuran-3,3'-indole]-2'-one;hydrochloride
• SMILES: Cl.O=C1N(CCCNCC(F)(F)F)c2ccccc2C12COc1cc3c(cc12)CCO3
• InChI: InChI=1S/C22H21F3N2O3.ClH/c23-22(24,25)12-26-7-3-8-27-17-5-2-1-4-15(17)21(20(27)28)13-30-19-11-18-14(6-9-29-18)10-16(19)21;/h1-2,4-5,10-11,26H,3,6-9,12-13H2;1H
• InChIKey: VGGVOOUOQMPYCI-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.88
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1'-[3-(2,2,2-trifluoroethylamino)propyl]spiro[5,6-dihydro-2H-furo[3,2-f][1]benzofuran-3,3'-indole]-2'-one;hydrochloride?

The IUPAC name of 1'-[3-(2,2,2-trifluoroethylamino)propyl]spiro[5,6-dihydro-2H-furo[3,2-f][1]benzofuran-3,3'-indole]-2'-one;hydrochloride (CID 68599669) is 1'-[3-(2,2,2-trifluoroethylamino)propyl]spiro[5,6-dihydro-2H-furo[3,2-f][1]benzofuran-3,3'-indole]-2'-one;hydrochloride.

What is the SMILES notation for 1'-[3-(2,2,2-trifluoroethylamino)propyl]spiro[5,6-dihydro-2H-furo[3,2-f][1]benzofuran-3,3'-indole]-2'-one;hydrochloride?

The canonical SMILES for 1'-[3-(2,2,2-trifluoroethylamino)propyl]spiro[5,6-dihydro-2H-furo[3,2-f][1]benzofuran-3,3'-indole]-2'-one;hydrochloride is Cl.O=C1N(CCCNCC(F)(F)F)c2ccccc2C12COc1cc3c(cc12)CCO3.

What is the InChIKey of 1'-[3-(2,2,2-trifluoroethylamino)propyl]spiro[5,6-dihydro-2H-furo[3,2-f][1]benzofuran-3,3'-indole]-2'-one;hydrochloride?

The InChIKey is VGGVOOUOQMPYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3.ClH/c23-22(24,25)12-26-7-3-8-27-17-5-2-1-4-15(17)21(20(27)28)13-30-19-11-18-14(6-9-29-18)10-16(19)21;/h1-2,4-5,10-11,26H,3,6-9,12-13H2;1H.

What are the key properties of 1'-[3-(2,2,2-trifluoroethylamino)propyl]spiro[5,6-dihydro-2H-furo[3,2-f][1]benzofuran-3,3'-indole]-2'-one;hydrochloride?

1'-[3-(2,2,2-trifluoroethylamino)propyl]spiro[5,6-dihydro-2H-furo[3,2-f][1]benzofuran-3,3'-indole]-2'-one;hydrochloride has a molecular weight of 454.88 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[3-(2,2,2-trifluoroethylamino)propyl]spiro[5,6-dihydro-2H-furo[3,2-f][1]benzofuran-3,3'-indole]-2'-one;hydrochloride is sourced from PubChem (CID 68599669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).