[(1S)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(1H-indol-3-yl)ethyl]azanium

C25H22ClF3N3O+ — CID 2534806

About [(1S)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(1H-indol-3-yl)ethyl]azanium

[(1S)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(1H-indol-3-yl)ethyl]azanium (PubChem CID 2534806) has the molecular formula C25H22ClF3N3O+ and a molecular weight of 472.92 g/mol. Its IUPAC name is [(1S)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(1H-indol-3-yl)ethyl]azanium.

Molecular Properties

• Compound Name: [(1S)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(1H-indol-3-yl)ethyl]azanium
• PubChem CID: 2534806
• Molecular Formula: C25H22ClF3N3O+
• Molecular Weight: 472.92 g/mol
• Exact Mass: 472.14
• IUPAC Name: [(1S)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(1H-indol-3-yl)ethyl]azanium
• SMILES: O=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@@H]([NH2+]CCc1c[nH]c2ccccc12)c1ccccc1
• InChI: InChI=1S/C25H21ClF3N3O/c26-18-10-11-22(20(14-18)25(27,28)29)32-24(33)23(16-6-2-1-3-7-16)30-13-12-17-15-31-21-9-5-4-8-19(17)21/h1-11,14-15,23,30-31H,12-13H2,(H,32,33)/p+1/t23-/m0/s1
• InChIKey: FFGMFKKSOWJYQW-QHCPKHFHSA-O
• XLogP: 5.33
• TPSA: 61.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.92
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(1H-indol-3-yl)ethyl]azanium?

The IUPAC name of [(1S)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(1H-indol-3-yl)ethyl]azanium (CID 2534806) is [(1S)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(1H-indol-3-yl)ethyl]azanium.

What is the SMILES notation for [(1S)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(1H-indol-3-yl)ethyl]azanium?

The canonical SMILES for [(1S)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(1H-indol-3-yl)ethyl]azanium is O=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@@H]([NH2+]CCc1c[nH]c2ccccc12)c1ccccc1.

What is the InChIKey of [(1S)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(1H-indol-3-yl)ethyl]azanium?

The InChIKey is FFGMFKKSOWJYQW-QHCPKHFHSA-O. The full InChI is InChI=1S/C25H21ClF3N3O/c26-18-10-11-22(20(14-18)25(27,28)29)32-24(33)23(16-6-2-1-3-7-16)30-13-12-17-15-31-21-9-5-4-8-19(17)21/h1-11,14-15,23,30-31H,12-13H2,(H,32,33)/p+1/t23-/m0/s1.

What are the key properties of [(1S)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(1H-indol-3-yl)ethyl]azanium?

[(1S)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(1H-indol-3-yl)ethyl]azanium has a molecular weight of 472.92 g/mol, XLogP of 5.33, 7 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(1H-indol-3-yl)ethyl]azanium is sourced from PubChem (CID 2534806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).