methyl-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium

C21H23F3N3O3+ — CID 8001225

About methyl-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium

methyl-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium (PubChem CID 8001225) has the molecular formula C21H23F3N3O3+ and a molecular weight of 422.43 g/mol. Its IUPAC name is methyl-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium.

Molecular Properties

• Compound Name: methyl-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
• PubChem CID: 8001225
• Molecular Formula: C21H23F3N3O3+
• Molecular Weight: 422.43 g/mol
• Exact Mass: 422.17
• IUPAC Name: methyl-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
• SMILES: C[C@H]1Cc2ccccc2N1C(=O)C[NH+](C)CC(=O)Nc1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C21H22F3N3O3/c1-14-11-15-5-3-4-6-18(15)27(14)20(29)13-26(2)12-19(28)25-16-7-9-17(10-8-16)30-21(22,23)24/h3-10,14H,11-13H2,1-2H3,(H,25,28)/p+1/t14-/m0/s1
• InChIKey: JNRYHGFNCSXXQZ-AWEZNQCLSA-O
• XLogP: 2.02
• TPSA: 63.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.43
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of methyl-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium?

The IUPAC name of methyl-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium (CID 8001225) is methyl-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium.

What is the SMILES notation for methyl-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium?

The canonical SMILES for methyl-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium is C[C@H]1Cc2ccccc2N1C(=O)C[NH+](C)CC(=O)Nc1ccc(OC(F)(F)F)cc1.

What is the InChIKey of methyl-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium?

The InChIKey is JNRYHGFNCSXXQZ-AWEZNQCLSA-O. The full InChI is InChI=1S/C21H22F3N3O3/c1-14-11-15-5-3-4-6-18(15)27(14)20(29)13-26(2)12-19(28)25-16-7-9-17(10-8-16)30-21(22,23)24/h3-10,14H,11-13H2,1-2H3,(H,25,28)/p+1/t14-/m0/s1.

What are the key properties of methyl-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium?

methyl-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium has a molecular weight of 422.43 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium is sourced from PubChem (CID 8001225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).