N-[[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methyl]cyclopropanesulfinamide

C24H25ClF4N2O2S — CID 166911539

About N-[[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methyl]cyclopropanesulfinamide

N-[[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methyl]cyclopropanesulfinamide (PubChem CID 166911539) has the molecular formula C24H25ClF4N2O2S and a molecular weight of 516.99 g/mol. Its IUPAC name is N-[[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methyl]cyclopropanesulfinamide.

Molecular Properties

• Compound Name: N-[[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methyl]cyclopropanesulfinamide
• PubChem CID: 166911539
• Molecular Formula: C24H25ClF4N2O2S
• Molecular Weight: 516.99 g/mol
• Exact Mass: 516.13
• IUPAC Name: N-[[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methyl]cyclopropanesulfinamide
• SMILES: CC(CO)(CCl)Cn1cc(CNS(=O)C2CC2)c2cc(F)c(-c3ccccc3C(F)(F)F)cc21
• InChI: InChI=1S/C24H25ClF4N2O2S/c1-23(12-25,14-32)13-31-11-15(10-30-34(33)16-6-7-16)18-8-21(26)19(9-22(18)31)17-4-2-3-5-20(17)24(27,28)29/h2-5,8-9,11,16,30,32H,6-7,10,12-14H2,1H3
• InChIKey: QHFUUAURDKFFNG-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 54.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.99
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methyl]cyclopropanesulfinamide?

The IUPAC name of N-[[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methyl]cyclopropanesulfinamide (CID 166911539) is N-[[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methyl]cyclopropanesulfinamide.

What is the SMILES notation for N-[[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methyl]cyclopropanesulfinamide?

The canonical SMILES for N-[[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methyl]cyclopropanesulfinamide is CC(CO)(CCl)Cn1cc(CNS(=O)C2CC2)c2cc(F)c(-c3ccccc3C(F)(F)F)cc21.

What is the InChIKey of N-[[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methyl]cyclopropanesulfinamide?

The InChIKey is QHFUUAURDKFFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF4N2O2S/c1-23(12-25,14-32)13-31-11-15(10-30-34(33)16-6-7-16)18-8-21(26)19(9-22(18)31)17-4-2-3-5-20(17)24(27,28)29/h2-5,8-9,11,16,30,32H,6-7,10,12-14H2,1H3.

What are the key properties of N-[[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methyl]cyclopropanesulfinamide?

N-[[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methyl]cyclopropanesulfinamide has a molecular weight of 516.99 g/mol, XLogP of 5.62, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methyl]cyclopropanesulfinamide is sourced from PubChem (CID 166911539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).