2-[[3-(2-aminoethyl)-2,3-dihydro-1H-indol-5-yl]oxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone

C25H33FN4O2 — CID 54019929

About 2-[[3-(2-aminoethyl)-2,3-dihydro-1H-indol-5-yl]oxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone

2-[[3-(2-aminoethyl)-2,3-dihydro-1H-indol-5-yl]oxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 54019929) has the molecular formula C25H33FN4O2 and a molecular weight of 440.56 g/mol. Its IUPAC name is 2-[[3-(2-aminoethyl)-2,3-dihydro-1H-indol-5-yl]oxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[3-(2-aminoethyl)-2,3-dihydro-1H-indol-5-yl]oxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
• PubChem CID: 54019929
• Molecular Formula: C25H33FN4O2
• Molecular Weight: 440.56 g/mol
• Exact Mass: 440.26
• IUPAC Name: 2-[[3-(2-aminoethyl)-2,3-dihydro-1H-indol-5-yl]oxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
• SMILES: C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc2c(c1)C(CCN)CN2
• InChI: InChI=1S/C25H33FN4O2/c1-17-14-30(18(2)13-29(17)15-19-3-5-21(26)6-4-19)25(31)16-32-22-7-8-24-23(11-22)20(9-10-27)12-28-24/h3-8,11,17-18,20,28H,9-10,12-16,27H2,1-2H3/t17-,18+,20?/m0/s1
• InChIKey: KYFICCWAWFTYAC-IVAAQHKWSA-N
• XLogP: 3.18
• TPSA: 70.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.56
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-aminoethyl)-2,3-dihydro-1H-indol-5-yl]oxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?

The IUPAC name of 2-[[3-(2-aminoethyl)-2,3-dihydro-1H-indol-5-yl]oxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (CID 54019929) is 2-[[3-(2-aminoethyl)-2,3-dihydro-1H-indol-5-yl]oxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.

What is the SMILES notation for 2-[[3-(2-aminoethyl)-2,3-dihydro-1H-indol-5-yl]oxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?

The canonical SMILES for 2-[[3-(2-aminoethyl)-2,3-dihydro-1H-indol-5-yl]oxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc2c(c1)C(CCN)CN2.

What is the InChIKey of 2-[[3-(2-aminoethyl)-2,3-dihydro-1H-indol-5-yl]oxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?

The InChIKey is KYFICCWAWFTYAC-IVAAQHKWSA-N. The full InChI is InChI=1S/C25H33FN4O2/c1-17-14-30(18(2)13-29(17)15-19-3-5-21(26)6-4-19)25(31)16-32-22-7-8-24-23(11-22)20(9-10-27)12-28-24/h3-8,11,17-18,20,28H,9-10,12-16,27H2,1-2H3/t17-,18+,20?/m0/s1.

What are the key properties of 2-[[3-(2-aminoethyl)-2,3-dihydro-1H-indol-5-yl]oxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?

2-[[3-(2-aminoethyl)-2,3-dihydro-1H-indol-5-yl]oxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone has a molecular weight of 440.56 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(2-aminoethyl)-2,3-dihydro-1H-indol-5-yl]oxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 54019929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).